ISDA: 10SB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C8P

IUPAC Name: N-{[4-(2-aminoethyl)phenyl]methyl}hexan-1-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: C15 H26 N2

Molecular weight: 234.380

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{[4-(2-aminoethyl)phenyl]methyl}hexan-1-amine
OpenEye OEToolkits	3.1.0.0	~{N}-[[4-(2-azanylethyl)phenyl]methyl]hexan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCCc1ccc(CNCCCCCC)cc1
InChI	InChI	1.06	InChI=1S/C15H26N2/c1-2-3-4-5-12-17-13-15-8-6-14(7-9-15)10-11-16/h6-9,17H,2-5,10-13,16H2,1H3
InChIKey	InChI	1.06	IWCJBKQGFWKUGT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCNCc1ccc(CCN)cc1
SMILES	CACTVS	3.385	CCCCCCNCc1ccc(CCN)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCCCNCc1ccc(cc1)CCN
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCCCNCc1ccc(cc1)CCN