ISDA: 5RZ3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WH4

IUPAC Name: N-(propan-2-yl)pyridin-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H12 N2

Molecular weight: 136.194

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(propan-2-yl)pyridin-3-amine
OpenEye OEToolkits	2.0.7	~{N}-propan-2-ylpyridin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cc(ccc1)NC(C)C
InChI	InChI	1.03	InChI=1S/C8H12N2/c1-7(2)10-8-4-3-5-9-6-8/h3-7,10H,1-2H3
InChIKey	InChI	1.03	KJSHRGNATIWUSZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1cccnc1
SMILES	CACTVS	3.385	CC(C)Nc1cccnc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Nc1cccnc1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Nc1cccnc1

Chemical Database Mapping

Database	Reference ID
PubChem	817747
SureChEMBL	3080060