Sec-Butylamine

Basic Info

Common NameSec-Butylamine(F06221)
2D Structure
FRCD IDF06221
CAS Number13952-84-6
PubChem CID24874
FormulaC4H11N
IUPAC Name

butan-2-amine

InChI Key

BHRZNVHARXXAHW-UHFFFAOYSA-N

InChI

InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3

Canonical SMILES

CCC(C)N

Isomeric SMILES

CCC(C)N

Synonyms
        
            1-Methylpropylamine
        
            SEC-BUTYLAMINE
        
            2-Butanamine
        
            butan-2-amine
        
            2-Aminobutane
        
            13952-84-6
        
            2-Butylamine
        
            Butafume
        
            Tutane
        
            1-Methylpropanamine
Classifies
                

                  
                    Veterinary Drug
                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassAmines
Intermediate Tree NodesPrimary amines
Direct ParentMonoalkylamines
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsOrganopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Properties

Property NameProperty Value
Molecular Weight73.139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Complexity19.6
Monoisotopic Mass73.089
Exact Mass73.089
XLogP0.6
Formal Charge0
Heavy Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9604
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.6889
P-glycoprotein SubstrateNon-substrate0.7769
P-glycoprotein InhibitorNon-inhibitor0.9243
Non-inhibitor0.9791
Renal Organic Cation TransporterNon-inhibitor0.9064
Distribution
Subcellular localizationLysosome0.9314
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8729
CYP450 2D6 SubstrateSubstrate0.6707
CYP450 3A4 SubstrateNon-substrate0.7708
CYP450 1A2 InhibitorNon-inhibitor0.8161
CYP450 2C9 InhibitorNon-inhibitor0.9470
CYP450 2D6 InhibitorNon-inhibitor0.6210
CYP450 2C19 InhibitorNon-inhibitor0.9326
CYP450 3A4 InhibitorNon-inhibitor0.9567
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9284
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9764
Non-inhibitor0.9239
AMES ToxicityNon AMES toxic0.9499
CarcinogensCarcinogens 0.6569
Fish ToxicityLow FHMT0.6041
Tetrahymena Pyriformis ToxicityLow TPT0.9168
Honey Bee ToxicityHigh HBT0.5777
BiodegradationReady biodegradable0.5234
Acute Oral ToxicityII0.8827
Carcinogenicity (Three-class)Non-required0.6390
Model Value Unit
Absorption
Aqueous solubility-0.0828LogS
Caco-2 Permeability1.0882LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.5139LD50, mol/kg
Fish Toxicity2.3318pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7555pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Citrus FruitsNew Zealand30mg/kg
PineappleJapan0.1ppm
KiwifruitJapan0.1ppm
Lettuce(Including Cos Lettuce And Leaf Lettuce)Japan0.1ppm
Other Cereal GrainsJapan0.1ppm
GuavaJapan0.1ppm
Other HerbsJapan0.1ppm
Other SpicesJapan30ppm
HopJapan0.1ppm
Cacao BeansJapan0.1ppm
Coffee BeansJapan0.1ppm
TeaJapan0.1ppm
Other NutsJapan0.1ppm
WalnutJapan0.1ppm
AlmondJapan0.1ppm
PecanJapan0.1ppm
ChestnutJapan0.1ppm
Ginkgo NutJapan0.1ppm
Other Oil SeedsJapan0.1ppm
RapeseedsJapan0.1ppm