Relevant Data

Food Additives Approved in the United States


General Information

Chemical Names: N,N-DIMETHYLPHENETHYLAMINE
CAS number: 19342-01-9
COE number: 11014
JECFA number: 1613
FEMA number: 4248
Functional Class: Flavouring Agent
FLAVOURING_AGENT

From apps.who.int


Evaluations

Evaluation year: 2008
ADI: No safety concern at current levels of intake when used as a flavouring agent
Meeting: 69
Specs Code: S
Report: TRS 952-JECFA 69/155
Tox Monograph: FAS 60-JECFA 69/629
Specification: FAO JECFA Monographs 5/136

From apps.who.int


Computed Descriptors

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2D Structure
CID103034
IUPAC Name(1R)-N,N-dimethyl-1-phenylethanamine
InChIInChI=1S/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-/m1/s1
InChI KeyBVURNMLGDQYNAF-SECBINFHSA-N
Canonical SMILESCC(C1=CC=CC=C1)N(C)C
Molecular FormulaC10H15N
Wikipedia(+)-N,N-dimethylphenethylamine

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight149.237
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Complexity103.0
CACTVS Substructure Key Fingerprint A A A D c c B y 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 w A A A A A A A A A A A B A A A A H A A A A A A A D C j B G A Q y A I M A A A C A A i B C A A C C A A A g A A A I i A A I B I g I I C K A k R G E I A h g g A A I i A c Q g I A O 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 Area3.2
Monoisotopic Mass149.12
Exact Mass149.12
XLogP3None
XLogP3-AA2.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count11
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9521
Human Intestinal AbsorptionHIA+0.9880
Caco-2 PermeabilityCaco2+0.8427
P-glycoprotein SubstrateNon-substrate0.7767
P-glycoprotein InhibitorNon-inhibitor0.9545
Non-inhibitor0.9887
Renal Organic Cation TransporterNon-inhibitor0.7711
Distribution
Subcellular localizationLysosome0.5842
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7868
CYP450 2D6 SubstrateNon-substrate0.7516
CYP450 3A4 SubstrateNon-substrate0.5566
CYP450 1A2 InhibitorNon-inhibitor0.7922
CYP450 2C9 InhibitorNon-inhibitor0.9651
CYP450 2D6 InhibitorNon-inhibitor0.9048
CYP450 2C19 InhibitorNon-inhibitor0.9141
CYP450 3A4 InhibitorNon-inhibitor0.9526
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8809
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9475
Non-inhibitor0.8785
AMES ToxicityNon AMES toxic0.9133
CarcinogensCarcinogens 0.5164
Fish ToxicityHigh FHMT0.6332
Tetrahymena Pyriformis ToxicityHigh TPT0.5353
Honey Bee ToxicityHigh HBT0.5239
BiodegradationNot ready biodegradable0.9282
Acute Oral ToxicityII0.7495
Carcinogenicity (Three-class)Warning0.4757

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.7651LogS
Caco-2 Permeability1.9330LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.5197LD50, mol/kg
Fish Toxicity1.6281pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2930pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassAmines
Intermediate Tree NodesNot available
Direct ParentAralkylamines
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsAralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

From ClassyFire