ISDA: 11LH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DE4

IUPAC Name: N~4~-butyl-N~2~-(2,6-dichlorophenyl)pyridine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccccn2)cc1

InChI: InChI=1S/C11H10N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-9H,(H,12,13)

InChI Key: HUDSSSKDWYXKGP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H17 Cl2 N3

Molecular weight: 310.222

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~4~-butyl-N~2~-(2,6-dichlorophenyl)pyridine-2,4-diamine
OpenEye OEToolkits	3.1.0.0	~{N}2-[2,6-bis(chloranyl)phenyl]-~{N}4-butyl-pyridine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cccc(Cl)c1Nc1cc(ccn1)NCCCC
InChI	InChI	1.06	InChI=1S/C15H17Cl2N3/c1-2-3-8-18-11-7-9-19-14(10-11)20-15-12(16)5-4-6-13(15)17/h4-7,9-10H,2-3,8H2,1H3,(H2,18,19,20)
InChIKey	InChI	1.06	NQWVIDYDUDSPSX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCNc1ccnc(Nc2c(Cl)cccc2Cl)c1
SMILES	CACTVS	3.385	CCCCNc1ccnc(Nc2c(Cl)cccc2Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCNc1ccnc(c1)Nc2c(cccc2Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCNc1ccnc(c1)Nc2c(cccc2Cl)Cl