3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile

C16H22ClN3 — CID 102669224

IUPAC3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1Cl)C1CCCNC1
InChIInChI=1S/C16H22ClN3/c1-2-8-20(15-4-3-7-19-11-15)12-14-6-5-13(10-18)9-16(14)17/h5-6,9,15,19H,2-4,7-8,11-12H2,1H3
InChIKeyITKIXHYZZXCCMH-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.18
Rot. Bonds5

About 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile

3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile (PubChem CID 102669224) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile
PubChem CID102669224
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1Cl)C1CCCNC1
InChIInChI=1S/C16H22ClN3/c1-2-8-20(15-4-3-7-19-11-15)12-14-6-5-13(10-18)9-16(14)17/h5-6,9,15,19H,2-4,7-8,11-12H2,1H3
InChIKeyITKIXHYZZXCCMH-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 764727
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CID 44414719
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CID 44414720
1-((2-Chlorophenyl)methyl)piperazine
CID 580769
1-(2-(2,5-Dichlorophenyl)-1-phenylethyl)piperazine
CID 44414761
1-(2-Chloro-benzyl)-piperazine hydrochloride
CID 16809325
4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile
CID 24936091
[2-(2-Chloro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-diethyl-amine
CID 44404568
4-chloro-2-[[[(3R)-1-methylpiperidin-3-yl]-(2-methylpropyl)amino]methyl]benzonitrile
CID 44455594
4-chloro-2-[[[(3S)-1-methylpiperidin-3-yl]-(2-methylpropyl)amino]methyl]benzonitrile
CID 44455595
4-chloro-2-[[2-methylpropyl-[(3R)-piperidin-3-yl]amino]methyl]benzonitrile
CID 44455597
4-Chloro-2-[[2-methylpropyl(piperidin-3-yl)amino]methyl]benzonitrile
CID 44455628

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile (CID 102669224) is 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile is CCCN(Cc1ccc(C#N)cc1Cl)C1CCCNC1.
What is the InChIKey of 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile?
The InChIKey is ITKIXHYZZXCCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-2-8-20(15-4-3-7-19-11-15)12-14-6-5-13(10-18)9-16(14)17/h5-6,9,15,19H,2-4,7-8,11-12H2,1H3.
What are the key properties of 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile?
3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile has a molecular weight of 291.83 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile is sourced from PubChem (CID 102669224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).