N-(2-AMINOETHYL)-1,3-PROPANEDIAMINE

Mainterm	N-(2-AMINOETHYL)-1,3-PROPANEDIAMINE
CAS Reg.No.(or other ID)	13531-52-7
Regnum	176.180

From www.fda.gov

2D Structure
CID	26091
IUPAC Name	N'-(2-aminoethyl)propane-1,3-diamine
InChI	InChI=1S/C5H15N3/c6-2-1-4-8-5-3-7/h8H,1-7H2
InChI Key	DTSDBGVDESRKKD-UHFFFAOYSA-N
Canonical SMILES	C(CN)CNCCN
Molecular Formula	C5H15N3
Wikipedia	N-(2-aminoethyl)-1,3-propanediamine

From Pubchem

Property Name	Property Value
Molecular Weight	117.196
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	38.7
CACTVS Substructure Key Fingerprint	A A A D c c 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 Q A A A A C A D B A A Q A A A L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A Q A A A Q A A U A A A A E 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	64.1
Monoisotopic Mass	117.127
Exact Mass	117.127
XLogP3	None
XLogP3-AA	-1.7
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-	0.5743
Human Intestinal Absorption	HIA+	0.7833
Caco-2 Permeability	Caco2+	0.6156
P-glycoprotein Substrate	Substrate	0.6255
P-glycoprotein Inhibitor	Non-inhibitor	0.9307
P-glycoprotein Inhibitor	Non-inhibitor	0.8716
Renal Organic Cation Transporter	Non-inhibitor	0.6810
Distribution
Subcellular localization	Lysosome	0.8958
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9076
CYP450 2D6 Substrate	Non-substrate	0.6082
CYP450 3A4 Substrate	Non-substrate	0.8244
CYP450 1A2 Inhibitor	Inhibitor	0.6143
CYP450 2C9 Inhibitor	Non-inhibitor	0.8936
CYP450 2D6 Inhibitor	Non-inhibitor	0.9412
CYP450 2C19 Inhibitor	Non-inhibitor	0.8843
CYP450 3A4 Inhibitor	Non-inhibitor	0.9778
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9720
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7254
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7871
AMES Toxicity	AMES toxic	0.5424
Carcinogens	Non-carcinogens	0.6483
Fish Toxicity	Low FHMT	0.5322
Tetrahymena Pyriformis Toxicity	Low TPT	0.7300
Honey Bee Toxicity	Low HBT	0.6058
Biodegradation	Not ready biodegradable	0.6633
Acute Oral Toxicity	III	0.8622
Carcinogenicity (Three-class)	Non-required	0.6573

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.5017	LogS
Caco-2 Permeability	0.4553	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1309	LD50, mol/kg
Fish Toxicity	2.3553	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1571	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Secondary amines
Direct Parent	Dialkylamines
Alternative Parents	Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic acyclic compound
Description	This 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.