3-Chloro-N,N-dimethylpropan-1-amine hydrochloride

Introduction

CAS No. :	5407-04-5	MDL No. :	MFCD00012521
Formula :	C5H13Cl2N	Boiling Point :	-
Linear Structure Formula :	(CH3)2NCH2CH2CH2Cl·HCl	InChI Key :	LJQNMDZRCXJETK-UHFFFAOYSA-N
M.W :	158.07	Pubchem ID :	94308
Synonyms :	3-Chloro-N,N-dimethylpropan-1-amine hydrochloride	Chemical Name :	3-Chloro-N,N-dimethylpropan-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.81
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.04 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.12 mg/ml ; 0.0197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.66 mg/ml ; 0.0168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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