ISDA: 4UCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JRB

IUPAC Name: 2-PIPERAZIN-1-YL-ANILINE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCNCC2)cc1

InChI: InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2

InChI Key: YZTJYBJCZXZGCT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H15 N3

Molecular weight: 177.246

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-(piperazin-1-yl)aniline
OpenEye OEToolkits	1.7.6	2-piperazin-1-ylaniline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(ccc1)N2CCNCC2)N
InChI	InChI	1.03	InChI=1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
InChIKey	InChI	1.03	TZWRXFPFRACRLO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccccc1N2CCNCC2
SMILES	CACTVS	3.385	Nc1ccccc1N2CCNCC2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)N)N2CCNCC2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)N)N2CCNCC2

Chemical Database Mapping