ISDA: 32NU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEA

IUPAC Name: 1-[[(4-methoxyphenyl)amino]methyl]naphthalen-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NCc2cccc3ccccc23)cc1

InChI: InChI=1S/C17H15N/c1-2-10-16(11-3-1)18-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-12,18H,13H2

InChI Key: OPBAOMCCUSNABO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H17 N O2

Molecular weight: 279.333

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[[(4-methoxyphenyl)amino]methyl]naphthalen-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H17NO2/c1-21-15-9-7-14(8-10-15)19-12-17-16-5-3-2-4-13(16)6-11-18(17)20/h2-11,19-20H,12H2,1H3
InChIKey	InChI	1.06	IBZVGAKJSAZIAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(NCc2c(O)ccc3ccccc23)cc1
SMILES	CACTVS	3.385	COc1ccc(NCc2c(O)ccc3ccccc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)NCc2c3ccccc3ccc2O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)NCc2c3ccccc3ccc2O