ISDA: 5OSR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AFK

IUPAC Name: [3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]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: C15 H16 Cl N O

Molecular weight: 261.747

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H16ClNO/c1-10-3-6-15(18-2)13(7-10)12-5-4-11(9-17)8-14(12)16/h3-8H,9,17H2,1-2H3
InChIKey	InChI	1.03	FAUPJNHBQZGWOE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C)cc1c2ccc(CN)cc2Cl
SMILES	CACTVS	3.385	COc1ccc(C)cc1c2ccc(CN)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(c(c1)c2ccc(cc2Cl)CN)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(c(c1)c2ccc(cc2Cl)CN)OC

Chemical Database Mapping

Database	Reference ID
PubChem	108393637