ISDA: 9OIN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CBJ

IUPAC Name: 1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCNCC2)nc1

InChI: InChI=1S/C10H15N3/c1-2-4-12-10(3-1)9-13-7-5-11-6-8-13/h1-4,11H,5-9H2

InChI Key: NATRYEXANYVWAW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H21 N3

Molecular weight: 219.326

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine
OpenEye OEToolkits	3.1.0.0	1-propan-2-yl-4-(pyridin-2-ylmethyl)piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)N1CCN(Cc2ccccn2)CC1
InChI	InChI	1.06	InChI=1S/C13H21N3/c1-12(2)16-9-7-15(8-10-16)11-13-5-3-4-6-14-13/h3-6,12H,7-11H2,1-2H3
InChIKey	InChI	1.06	LLHCLZMIMOEPFZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1CCN(CC1)Cc2ccccn2
SMILES	CACTVS	3.385	CC(C)N1CCN(CC1)Cc2ccccn2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)N1CCN(CC1)Cc2ccccn2
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)N1CCN(CC1)Cc2ccccn2

Chemical Database Mapping