ISDA: 9LLA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EK8

IUPAC Name: (2~{R})-1-(2,5-dimethoxy-4-methyl-phenyl)butan-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H21 N O2

Molecular weight: 223.311

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-1-(2,5-dimethoxy-4-methyl-phenyl)butan-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H21NO2/c1-5-11(14)7-10-8-12(15-3)9(2)6-13(10)16-4/h6,8,11H,5,7,14H2,1-4H3/t11-/m1/s1
InChIKey	InChI	1.06	MLYCFWZIAJAIGW-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](N)Cc1cc(OC)c(C)cc1OC
SMILES	CACTVS	3.385	CC[CH](N)Cc1cc(OC)c(C)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](Cc1cc(c(cc1OC)C)OC)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(Cc1cc(c(cc1OC)C)OC)N

Chemical Database Mapping