BETA-DIETHYLAMINOETHYL CHLORIDE

Mainterm	BETA-DIETHYLAMINOETHYL CHLORIDE
CAS Reg.No.(or other ID)	869-24-9
Regnum	178.3520

From www.fda.gov

2D Structure
CID	13363
IUPAC Name	2-chloro-N,N-diethylethanamine;hydrochloride
InChI	InChI=1S/C6H14ClN.ClH/c1-3-8(4-2)6-5-7;/h3-6H2,1-2H3;1H
InChI Key	RAGSWDIQBBZLLL-UHFFFAOYSA-N
Canonical SMILES	CCN(CC)CCCl.Cl
Molecular Formula	C6H15Cl2N
Wikipedia	diethylaminoethyl chloride hydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	172.093
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Complexity	43.8
CACTVS Substructure Key Fingerprint	A A A D c c B i A A A G 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 I A A A A A A A P B A E Q C A A M A A A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A B A A A A A A A C 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 = =
Topological Polar Surface Area	3.2
Monoisotopic Mass	171.058
Exact Mass	171.058
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9660
Human Intestinal Absorption	HIA+	0.9899
Caco-2 Permeability	Caco2+	0.7460
P-glycoprotein Substrate	Non-substrate	0.5542
P-glycoprotein Inhibitor	Non-inhibitor	0.9249
P-glycoprotein Inhibitor	Non-inhibitor	0.9583
Renal Organic Cation Transporter	Non-inhibitor	0.5386
Distribution
Subcellular localization	Lysosome	0.8890
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8199
CYP450 2D6 Substrate	Non-substrate	0.5700
CYP450 3A4 Substrate	Non-substrate	0.5838
CYP450 1A2 Inhibitor	Inhibitor	0.5782
CYP450 2C9 Inhibitor	Non-inhibitor	0.9236
CYP450 2D6 Inhibitor	Non-inhibitor	0.8606
CYP450 2C19 Inhibitor	Non-inhibitor	0.7685
CYP450 3A4 Inhibitor	Non-inhibitor	0.9565
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8284
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6281
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6531
AMES Toxicity	Non AMES toxic	0.5940
Carcinogens	Carcinogens	0.8015
Fish Toxicity	Low FHMT	0.5358
Tetrahymena Pyriformis Toxicity	High TPT	0.5490
Honey Bee Toxicity	Low HBT	0.5492
Biodegradation	Not ready biodegradable	0.9099
Acute Oral Toxicity	I	0.7998
Carcinogenicity (Three-class)	Danger	0.4809

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2381	LogS
Caco-2 Permeability	1.2643	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.8707	LD50, mol/kg
Fish Toxicity	2.1839	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4058	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Tertiary amines
Direct Parent	Trialkylamines
Alternative Parents	Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Alkyl chlorides Organochlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tertiary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This 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.