1-(3-Aminopropyl)-4-Methyl-1,4,8,11-Tetraazacyclotetradecane

Basic Info

Common Name1-(3-Aminopropyl)-4-Methyl-1,4,8,11-Tetraazacyclotetradecane(F06242)
2D Structure
FRCD IDF06242
CAS Number111479-37-9
PubChem CID3082621
FormulaC14H33N5
IUPAC Name

3-(4-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)propan-1-amine

InChI Key

ZBUNFVBLQCSLIF-UHFFFAOYSA-N

InChI

InChI=1S/C14H33N5/c1-18-10-3-6-16-8-9-17-7-4-12-19(14-13-18)11-2-5-15/h16-17H,2-15H2,1H3

Canonical SMILES

CN1CCCNCCNCCCN(CC1)CCCN

Isomeric SMILES

CN1CCCNCCNCCCN(CC1)CCCN

Synonyms
        
            1-(3-Aminopropyl)-4-methyl-1,4,8,11-tetraazacyclotetradecane
        
            111479-37-9
        
            AMTT
        
            1,4,8,11-Tetraazacyclotetradecane-1-propanamine,4-methyl-
        
            ACMC-20mee5
        
            AC1MIZ66
        
            CTK4A7369
        
            DTXSID60149661
        
            ZBUNFVBLQCSLIF-UHFFFAOYSA-N
        
            1,4,8,11-Tetraazacyclotetradecane-1-propanamine, 4-methyl-
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassAmines
Intermediate Tree NodesTertiary amines
Direct ParentTrialkylamines
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
SubstituentsTertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Properties

Property NameProperty Value
Molecular Weight271.453
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Complexity200
Monoisotopic Mass271.274
Exact Mass271.274
XLogP-0.7
Formal Charge0
Heavy Atom Count19
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8877
Human Intestinal AbsorptionHIA+0.9452
Caco-2 PermeabilityCaco2+0.5267
P-glycoprotein SubstrateSubstrate0.8584
P-glycoprotein InhibitorNon-inhibitor0.9198
Non-inhibitor0.9117
Renal Organic Cation TransporterNon-inhibitor0.5572
Distribution
Subcellular localizationLysosome0.9157
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9194
CYP450 2D6 SubstrateNon-substrate0.5642
CYP450 3A4 SubstrateNon-substrate0.7164
CYP450 1A2 InhibitorNon-inhibitor0.9428
CYP450 2C9 InhibitorNon-inhibitor0.9318
CYP450 2D6 InhibitorNon-inhibitor0.9371
CYP450 2C19 InhibitorNon-inhibitor0.9534
CYP450 3A4 InhibitorNon-inhibitor0.9449
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9953
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7655
Non-inhibitor0.5412
AMES ToxicityNon AMES toxic0.7988
CarcinogensNon-carcinogens0.8849
Fish ToxicityHigh FHMT0.6241
Tetrahymena Pyriformis ToxicityHigh TPT0.8176
Honey Bee ToxicityLow HBT0.7466
BiodegradationNot ready biodegradable0.9734
Acute Oral ToxicityIII0.8026
Carcinogenicity (Three-class)Non-required0.6284
Model Value Unit
Absorption
Aqueous solubility-1.3033LogS
Caco-2 Permeability0.3844LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9598LD50, mol/kg
Fish Toxicity2.5289pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1004pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ...0120090European Union0.01*14/01/2017
(a) edible peel0161000European Union0.01*14/01/2017
Dates (Açaí berries, Awara palm fruits, Doum palm fruits,)0161010European Union0.01*14/01/2017
Carambolas (Ambarellas, Aonlas/Indian gooseberries, Babacos, Bilimbis, Cashew apples, Indian jujubes/bers, Jaboticabas, Malay pommarosas/pomeracs, Malayan mombins, Maprangs/marian plums, Natal plum...0161050European Union0.01*14/01/2017
Bulb vegetables0220000European Union0.01*14/01/2017
Onions ('Cipollotto Nocerino PDO', Pearl onions, Rakkyo/Chinese onions, Silverskin onions/pickled onions,)0220020European Union0.01*14/01/2017
Tomatoes (Alkekengi/Chinese lanterns/ground cherries, Cape gooseberries, Cherry tomatoes, Dwarf Cape gooseberries/strawberry tomatoes, Gojiberries/wolfberries, Gojiberries/wolfberries, Litchi tomat...0231010European Union0.01*14/01/2017
Saffron0860010European Union0.01*14/01/2017
Beetroots0213010European Union0.01*14/01/2017
FRUITS, FRESH or FROZEN; TREE NUTS0100000European Union0.01*14/01/2017
Citrus fruits0110000European Union0.01*14/01/2017
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*14/01/2017
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*14/01/2017
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*14/01/2017
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*14/01/2017
Others (2)0110990European Union0.01*14/01/2017
Tree nuts0120000European Union0.01*14/01/2017
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,)0120010European Union0.01*14/01/2017
Brazil nuts0120020European Union0.01*14/01/2017
Cashew nuts0120030European Union0.01*14/01/2017