ISDA: 4Y2P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3C5

IUPAC Name: N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cccnc2)cc1

InChI: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H

InChI Key: HJKGBRPNSJADMB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H14 N2

Molecular weight: 198.264

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine
OpenEye OEToolkits	1.9.2	N-methyl-1-(3-pyridin-3-ylphenyl)methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2cccc(c1cc(ccc1)CNC)c2
InChI	InChI	1.03	InChI=1S/C13H14N2/c1-14-9-11-4-2-5-12(8-11)13-6-3-7-15-10-13/h2-8,10,14H,9H2,1H3
InChIKey	InChI	1.03	LZJRRTLTBULOHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1cccc(c1)c2cccnc2
SMILES	CACTVS	3.385	CNCc1cccc(c1)c2cccnc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CNCc1cccc(c1)c2cccnc2
SMILES	OpenEye OEToolkits	1.9.2	CNCc1cccc(c1)c2cccnc2

Chemical Database Mapping