ISDA: 5QHJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GOV

IUPAC Name: (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)OCO2

InChI: InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

InChI Key: FTNJQNQLEGKTGD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H15 N O3

Molecular weight: 209.242

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol
OpenEye OEToolkits	2.0.7	(2~{S})-1-(1,3-benzodioxol-5-ylmethylamino)propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(O)CNCc1ccc2OCOc2c1
InChI	InChI	1.03	InChI=1S/C11H15NO3/c1-8(13)5-12-6-9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m0/s1
InChIKey	InChI	1.03	VIYPNISBCRFBOV-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](O)CNCc1ccc2OCOc2c1
SMILES	CACTVS	3.385	C[CH](O)CNCc1ccc2OCOc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CNCc1ccc2c(c1)OCO2)O
SMILES	OpenEye OEToolkits	2.0.7	CC(CNCc1ccc2c(c1)OCO2)O

Chemical Database Mapping

Database	Reference ID
PubChem	961268
ZINC	ZINC000000570841