N-OLEYL-1,3-PROPYLENEDIAMINE

General Information

MaintermN-OLEYL-1,3-PROPYLENEDIAMINE
CAS Reg.No.(or other ID)7173-62-8
Regnum 175.300

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID6435904
IUPAC NameN'-[(Z)-octadec-9-enyl]propane-1,3-diamine
InChIInChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-
InChI KeyTUFJPPAQOXUHRI-KTKRTIGZSA-N
Canonical SMILESCCCCCCCCC=CCCCCCCCCNCCCN
Molecular FormulaC21H44N2
WikipediaN-oleyl-1,3-propanediamine

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight324.597
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count19
Complexity226.0
CACTVS Substructure Key Fingerprint A A A D c f B 7 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A A Q A A A A C A D B A A Q C A A L A A A C A A C B C A A A A A A A g A A A I C I A I A A g A A A I A w Q A E A A A A k A C I A A M Q g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area38.0
Monoisotopic Mass324.35
Exact Mass324.35
XLogP3None
XLogP3-AA7.1
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.7645
Human Intestinal AbsorptionHIA+0.9929
Caco-2 PermeabilityCaco2+0.6563
P-glycoprotein SubstrateSubstrate0.7253
P-glycoprotein InhibitorNon-inhibitor0.7813
Inhibitor0.5000
Renal Organic Cation TransporterNon-inhibitor0.6872
Distribution
Subcellular localizationLysosome0.9530
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8466
CYP450 2D6 SubstrateNon-substrate0.5716
CYP450 3A4 SubstrateNon-substrate0.7729
CYP450 1A2 InhibitorInhibitor0.7145
CYP450 2C9 InhibitorNon-inhibitor0.9087
CYP450 2D6 InhibitorNon-inhibitor0.8797
CYP450 2C19 InhibitorNon-inhibitor0.8972
CYP450 3A4 InhibitorNon-inhibitor0.9627
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9139
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7968
Non-inhibitor0.7011
AMES ToxicityNon AMES toxic0.9047
CarcinogensCarcinogens 0.5127
Fish ToxicityHigh FHMT0.8214
Tetrahymena Pyriformis ToxicityHigh TPT0.9604
Honey Bee ToxicityLow HBT0.6002
BiodegradationNot ready biodegradable0.5802
Acute Oral ToxicityIII0.8656
Carcinogenicity (Three-class)Non-required0.6288

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.2401LogS
Caco-2 Permeability0.6660LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2343LD50, mol/kg
Fish Toxicity1.0945pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3619pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassAmines
Intermediate Tree NodesSecondary amines
Direct ParentDialkylamines
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsSecondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

From ClassyFire