4-(piperidin-3-ylmethyl)benzonitrile

C13H16N2 — CID 45074435

IUPAC4-(piperidin-3-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CC2CCCNC2)cc1
InChIInChI=1S/C13H16N2/c14-9-12-5-3-11(4-6-12)8-13-2-1-7-15-10-13/h3-6,13,15H,1-2,7-8,10H2
InChIKeyJHGVMDAVJMSXHW-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.10
Rot. Bonds2

About 4-(piperidin-3-ylmethyl)benzonitrile

4-(piperidin-3-ylmethyl)benzonitrile (PubChem CID 45074435) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-(piperidin-3-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(piperidin-3-ylmethyl)benzonitrile
PubChem CID45074435
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name4-(piperidin-3-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CC2CCCNC2)cc1
InChIInChI=1S/C13H16N2/c14-9-12-5-3-11(4-6-12)8-13-2-1-7-15-10-13/h3-6,13,15H,1-2,7-8,10H2
InChIKeyJHGVMDAVJMSXHW-UHFFFAOYSA-N
XLogP2.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(3R)-piperidin-3-yl]methyl]benzonitrile
CID 93078230
4-(piperidin-4-ylmethyl)benzonitrile
CID 11644367
3-[4-(piperidin-3-ylmethyl)phenyl]piperidine
CID 116988274
3-[(4-cyclobutylphenyl)methyl]piperidine
CID 84793090
3-[[4-(2-methylpropyl)phenyl]methyl]piperidine
CID 82049038
4-[[piperidin-3-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106625307
4-(azepan-3-ylmethyl)aniline
CID 131866248
[4-(azepan-3-ylmethyl)phenyl]methanol
CID 104680736
N,N-diethyl-4-(piperidin-3-ylmethyl)aniline
CID 117368943
3-[(4-ethylsulfanylphenyl)methyl]piperidine
CID 82496706
(3S)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]piperidine
CID 95458543
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-3-ylmethyl)benzonitrile?
The IUPAC name of 4-(piperidin-3-ylmethyl)benzonitrile (CID 45074435) is 4-(piperidin-3-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(piperidin-3-ylmethyl)benzonitrile?
The canonical SMILES for 4-(piperidin-3-ylmethyl)benzonitrile is N#Cc1ccc(CC2CCCNC2)cc1.
What is the InChIKey of 4-(piperidin-3-ylmethyl)benzonitrile?
The InChIKey is JHGVMDAVJMSXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c14-9-12-5-3-11(4-6-12)8-13-2-1-7-15-10-13/h3-6,13,15H,1-2,7-8,10H2.
What are the key properties of 4-(piperidin-3-ylmethyl)benzonitrile?
4-(piperidin-3-ylmethyl)benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-3-ylmethyl)benzonitrile is sourced from PubChem (CID 45074435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).