ISDA: 4CAQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: M68

IUPAC Name: 7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNCCc2ccc3cccnc3c2)cc1

InChI: InChI=1S/C19H20N2/c1-2-5-16(6-3-1)10-13-20-14-11-17-8-9-18-7-4-12-21-19(18)15-17/h1-9,12,15,20H,10-11,13-14H2

InChI Key: XJRPHRHPOXQYIZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H20 Cl N3

Molecular weight: 325.835

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	7-(2-{[2-(3-chlorophenyl)ethyl]amino}ethyl)quinolin-2-amine
OpenEye OEToolkits	1.9.2	7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
InChI	InChI	1.03	InChI=1S/C19H20ClN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
InChIKey	InChI	1.03	LTZZOZXCYRCKFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
SMILES	CACTVS	3.385	Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Cl)CCNCCc2ccc3ccc(nc3c2)N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Cl)CCNCCc2ccc3ccc(nc3c2)N

Chemical Database Mapping