4-(piperidin-4-ylmethyl)benzonitrile

C13H16N2 — CID 11644367

IUPAC4-(piperidin-4-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C13H16N2/c14-10-13-3-1-11(2-4-13)9-12-5-7-15-8-6-12/h1-4,12,15H,5-9H2
InChIKeyVSCRAHWABGGGID-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.10
Rot. Bonds2

About 4-(piperidin-4-ylmethyl)benzonitrile

4-(piperidin-4-ylmethyl)benzonitrile (PubChem CID 11644367) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-(piperidin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(piperidin-4-ylmethyl)benzonitrile
PubChem CID11644367
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name4-(piperidin-4-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C13H16N2/c14-10-13-3-1-11(2-4-13)9-12-5-7-15-8-6-12/h1-4,12,15H,5-9H2
InChIKeyVSCRAHWABGGGID-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-3-ylmethyl)benzonitrile
CID 45074435
trimethyl-[2-[4-(piperidin-4-ylmethyl)phenyl]ethynyl]silane
CID 154630620
4-(piperidin-4-ylmethyl)phenol
CID 17039495
4-[[4-(fluoromethyl)phenyl]methyl]piperidine
CID 84675538
4-(piperidin-4-ylmethoxy)benzonitrile
CID 10560682
4-[(4-ethoxyphenyl)methyl]piperidine
CID 4778265
N,N-dimethyl-4-(piperidin-4-ylmethyl)aniline
CID 15296936
4-[[4-(methoxymethyl)phenyl]methyl]piperidine
CID 84786985
4-[[4-(difluoromethyl)phenyl]methyl]piperidine
CID 84689877
4-(azepan-4-ylmethyl)phenol
CID 83261604
4-[(4-pyrrolidin-3-ylphenyl)methyl]piperidine
CID 116988438

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-4-ylmethyl)benzonitrile?
The IUPAC name of 4-(piperidin-4-ylmethyl)benzonitrile (CID 11644367) is 4-(piperidin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(piperidin-4-ylmethyl)benzonitrile?
The canonical SMILES for 4-(piperidin-4-ylmethyl)benzonitrile is N#Cc1ccc(CC2CCNCC2)cc1.
What is the InChIKey of 4-(piperidin-4-ylmethyl)benzonitrile?
The InChIKey is VSCRAHWABGGGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c14-10-13-3-1-11(2-4-13)9-12-5-7-15-8-6-12/h1-4,12,15H,5-9H2.
What are the key properties of 4-(piperidin-4-ylmethyl)benzonitrile?
4-(piperidin-4-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-4-ylmethyl)benzonitrile is sourced from PubChem (CID 11644367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).