N,N,N',N'-TETRAMETHYLETHYLENEDIAMINE

Mainterm	N,N,N',N'-TETRAMETHYLETHYLENEDIAMINE
CAS Reg.No.(or other ID)	110-18-9
Regnum	176.170

From www.fda.gov

2D Structure
CID	8037
IUPAC Name	N,N,N',N'-tetramethylethane-1,2-diamine
InChI	InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
InChI Key	KWYHDKDOAIKMQN-UHFFFAOYSA-N
Canonical SMILES	CN(C)CCN(C)C
Molecular Formula	C6H16N2
Wikipedia	tetramethylethylenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	116.208
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	42.5
CACTVS Substructure Key Fingerprint	A A A D c e B j 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 A A A A A A A D B A A 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 Q A A A A A A Q 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 A A = =
Topological Polar Surface Area	6.5
Monoisotopic Mass	116.131
Exact Mass	116.131
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9299
Human Intestinal Absorption	HIA+	0.8554
Caco-2 Permeability	Caco2+	0.8021
P-glycoprotein Substrate	Substrate	0.5754
P-glycoprotein Inhibitor	Non-inhibitor	0.9165
P-glycoprotein Inhibitor	Non-inhibitor	0.9479
Renal Organic Cation Transporter	Non-inhibitor	0.5341
Distribution
Subcellular localization	Lysosome	0.6267
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8421
CYP450 2D6 Substrate	Non-substrate	0.5275
CYP450 3A4 Substrate	Non-substrate	0.5726
CYP450 1A2 Inhibitor	Non-inhibitor	0.6576
CYP450 2C9 Inhibitor	Non-inhibitor	0.9626
CYP450 2D6 Inhibitor	Non-inhibitor	0.9697
CYP450 2C19 Inhibitor	Non-inhibitor	0.9307
CYP450 3A4 Inhibitor	Non-inhibitor	0.9946
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9883
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7790
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8480
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Carcinogens	0.7043
Fish Toxicity	Low FHMT	0.5422
Tetrahymena Pyriformis Toxicity	Low TPT	0.9462
Honey Bee Toxicity	Low HBT	0.5348
Biodegradation	Not ready biodegradable	0.9186
Acute Oral Toxicity	II	0.7517
Carcinogenicity (Three-class)	Non-required	0.7002

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6773	LogS
Caco-2 Permeability	1.5974	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6062	LD50, mol/kg
Fish Toxicity	2.1335	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4181	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 Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tertiary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - 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.