2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile

C15H22ClN3 — CID 62944344

IUPAC2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
SMILESCC(C)N(CCNc1ccc(C#N)c(Cl)c1)C(C)C
InChIInChI=1S/C15H22ClN3/c1-11(2)19(12(3)4)8-7-18-14-6-5-13(10-17)15(16)9-14/h5-6,9,11-12,18H,7-8H2,1-4H3
InChIKeyJMAHUMGFFGWLHU-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.74
Rot. Bonds6

About 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile

2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile (PubChem CID 62944344) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
PubChem CID62944344
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
SMILESCC(C)N(CCNc1ccc(C#N)c(Cl)c1)C(C)C
InChIInChI=1S/C15H22ClN3/c1-11(2)19(12(3)4)8-7-18-14-6-5-13(10-17)15(16)9-14/h5-6,9,11-12,18H,7-8H2,1-4H3
InChIKeyJMAHUMGFFGWLHU-UHFFFAOYSA-N
XLogP3.74
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
CID 133297837

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile (CID 62944344) is 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile is CC(C)N(CCNc1ccc(C#N)c(Cl)c1)C(C)C.
What is the InChIKey of 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile?
The InChIKey is JMAHUMGFFGWLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-11(2)19(12(3)4)8-7-18-14-6-5-13(10-17)15(16)9-14/h5-6,9,11-12,18H,7-8H2,1-4H3.
What are the key properties of 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile?
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile has a molecular weight of 279.81 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 62944344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).