2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile

C16H22ClN3 — CID 79719772

IUPAC2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CC1CCNCC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-12(2)20(11-13-5-7-19-8-6-13)15-4-3-14(10-18)16(17)9-15/h3-4,9,12-13,19H,5-8,11H2,1-2H3
InChIKeyRROKZMHBTOKGLN-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.43
Rot. Bonds4

About 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile

2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile (PubChem CID 79719772) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
PubChem CID79719772
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CC1CCNCC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-12(2)20(11-13-5-7-19-8-6-13)15-4-3-14(10-18)16(17)9-15/h3-4,9,12-13,19H,5-8,11H2,1-2H3
InChIKeyRROKZMHBTOKGLN-UHFFFAOYSA-N
XLogP3.43
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[piperidin-4-ylmethyl(propan-2-yl)amino]pyridine-2-carbonitrile
CID 79719702
(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide
CID 11403988
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide
CID 11301633
3-bromo-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
CID 82809511
4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzenesulfonamide
CID 79705469
6-[piperidin-4-ylmethyl(propan-2-yl)amino]pyridine-3-carbonitrile
CID 79719998
6-methyl-2-[piperidin-4-ylmethyl(propan-2-yl)amino]pyrimidine-4-carbonitrile
CID 107552639
2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate
CID 67011126
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
2-chloro-6-[piperidin-4-ylmethyl(propan-2-yl)amino]benzamide
CID 79703789
3-chloro-4-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702736

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile (CID 79719772) is 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile is CC(C)N(CC1CCNCC1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is RROKZMHBTOKGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-12(2)20(11-13-5-7-19-8-6-13)15-4-3-14(10-18)16(17)9-15/h3-4,9,12-13,19H,5-8,11H2,1-2H3.
What are the key properties of 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile?
2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile has a molecular weight of 291.83 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 79719772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).