5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile

C16H22ClN3 — CID 106644235

IUPAC5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
SMILESCCCN(CC1CCCNC1)c1ccc(Cl)cc1C#N
InChIInChI=1S/C16H22ClN3/c1-2-8-20(12-13-4-3-7-19-11-13)16-6-5-15(17)9-14(16)10-18/h5-6,9,13,19H,2-4,7-8,11-12H2,1H3
InChIKeyYBEORZKRGMZOPS-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.43
Rot. Bonds5

About 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile

5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile (PubChem CID 106644235) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
PubChem CID106644235
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
SMILESCCCN(CC1CCCNC1)c1ccc(Cl)cc1C#N
InChIInChI=1S/C16H22ClN3/c1-2-8-20(12-13-4-3-7-19-11-13)16-6-5-15(17)9-14(16)10-18/h5-6,9,13,19H,2-4,7-8,11-12H2,1H3
InChIKeyYBEORZKRGMZOPS-UHFFFAOYSA-N
XLogP3.43
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644108
5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
CID 55249514
N-[(2,5-dichlorophenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106640868
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 106625458
2-[piperidin-3-ylmethyl(propyl)amino]pyrimidine-4-carbonitrile
CID 107552802
5-chloro-3-fluoro-N-(piperidin-3-ylmethyl)-N-propylpyridin-2-amine
CID 106644246
4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642777
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile (CID 106644235) is 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile is CCCN(CC1CCCNC1)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile?
The InChIKey is YBEORZKRGMZOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-2-8-20(12-13-4-3-7-19-11-13)16-6-5-15(17)9-14(16)10-18/h5-6,9,13,19H,2-4,7-8,11-12H2,1H3.
What are the key properties of 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile?
5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile has a molecular weight of 291.83 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile is sourced from PubChem (CID 106644235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).