ISDA: 9M95

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EM9

IUPAC Name: [4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCCNCC2)cc1

InChI: InChI=1S/C11H16N2/c1-2-5-11(6-3-1)13-9-4-7-12-8-10-13/h1-3,5-6,12H,4,7-10H2

InChI Key: FAJGKPMGLMWSKW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H21 N3

Molecular weight: 219.326

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H21N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-11,14H2,1H3
InChIKey	InChI	1.06	GYRJZJZERXFNLI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCCN(CC1)c2ccc(CN)cc2
SMILES	CACTVS	3.385	CN1CCCN(CC1)c2ccc(CN)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCCN(CC1)c2ccc(cc2)CN
SMILES	OpenEye OEToolkits	2.0.7	CN1CCCN(CC1)c2ccc(cc2)CN

Chemical Database Mapping