ISDA: 6WHA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U0G

IUPAC Name: 4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNCc2ccccc2)cc1

InChI: InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2

InChI Key: UPABQMWFWCMOFV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 N2 O3

Molecular weight: 312.363

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile
OpenEye OEToolkits	2.0.7	4-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxy-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc2c(cc(c(CCNCc1c(cccc1)O)c2)OC)C#N
InChI	InChI	1.03	InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3
InChIKey	InChI	1.03	VWEDZTZAXHMZIL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O
SMILES	CACTVS	3.385	COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O

Chemical Database Mapping