ISDA: 9MAH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENO

IUPAC Name: N'-methyl-N'-phenyl-propane-1,3-diamine

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: C10 H16 N2

Molecular weight: 164.247

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}'-methyl-~{N}'-phenyl-propane-1,3-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H16N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9,11H2,1H3
InChIKey	InChI	1.06	WGHBKYWUOOANEX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCCN)c1ccccc1
SMILES	CACTVS	3.385	CN(CCCN)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCCN)c1ccccc1
SMILES	OpenEye OEToolkits	2.0.7	CN(CCCN)c1ccccc1

Chemical Database Mapping