ISDA: 5CSH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 54E

IUPAC Name: 1-(2-chlorobiphenyl-4-yl)methanamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H12 Cl N

Molecular weight: 217.694

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(2-chlorobiphenyl-4-yl)methanamine
OpenEye OEToolkits	1.9.2	(3-chloranyl-4-phenyl-phenyl)methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(ccc1c2ccccc2)CN
InChI	InChI	1.03	InChI=1S/C13H12ClN/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKey	InChI	1.03	CUCWYGFPAKDUOM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1ccc(c(Cl)c1)c2ccccc2
SMILES	CACTVS	3.385	NCc1ccc(c(Cl)c1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2ccc(cc2Cl)CN
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2ccc(cc2Cl)CN

Chemical Database Mapping