ISDA: 9QSP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JAB

IUPAC Name: ~{N}-(2,2-dimethylpropyl)pyridin-2-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: C10 H16 N2

Molecular weight: 164.247

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(2,2-dimethylpropyl)pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H16N2/c1-10(2,3)8-12-9-6-4-5-7-11-9/h4-7H,8H2,1-3H3,(H,11,12)
InChIKey	InChI	1.06	LDKRDTGJDTXAGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)CNc1ccccn1
SMILES	CACTVS	3.385	CC(C)(C)CNc1ccccn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)CNc1ccccn1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)CNc1ccccn1

Chemical Database Mapping