(3S)-1-benzylpiperidine-3-carbonitrile

C13H16N2 — CID 86315096

IUPAC(3S)-1-benzylpiperidine-3-carbonitrile
SMILESN#C[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16N2/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2/t13-/m1/s1
InChIKeyRNWAFQDLIHHQAP-CYBMUJFWSA-N
MW200.29 g/mol
LogP2.42
Rot. Bonds2

About (3S)-1-benzylpiperidine-3-carbonitrile

(3S)-1-benzylpiperidine-3-carbonitrile (PubChem CID 86315096) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is (3S)-1-benzylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-benzylpiperidine-3-carbonitrile
PubChem CID86315096
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name(3S)-1-benzylpiperidine-3-carbonitrile
SMILESN#C[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16N2/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2/t13-/m1/s1
InChIKeyRNWAFQDLIHHQAP-CYBMUJFWSA-N
XLogP2.42
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzylpiperidine-3-carbonitrile
CID 22931257
1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile
CID 91837142
1-benzylazetidine-3-carbonitrile
CID 19814762
1-[[4-(2-methylphenyl)phenyl]methyl]piperidine-3-carbonitrile
CID 74243723
1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile
CID 83980776
1-[(9-ethylcarbazol-3-yl)methyl]piperidine-3-carbonitrile
CID 67996668
CID 59694689
CID 59694689
1-benzyl-3-methylpiperidine
CID 2794856
1-[(4-fluorophenyl)methyl]pyrrolidine-3-carbonitrile
CID 83986149
(2R)-4-benzylthiomorpholine-2-carbonitrile
CID 124634714
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzylpiperidine-3-carbonitrile?
The IUPAC name of (3S)-1-benzylpiperidine-3-carbonitrile (CID 86315096) is (3S)-1-benzylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-benzylpiperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-benzylpiperidine-3-carbonitrile is N#C[C@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzylpiperidine-3-carbonitrile?
The InChIKey is RNWAFQDLIHHQAP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16N2/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2/t13-/m1/s1.
What are the key properties of (3S)-1-benzylpiperidine-3-carbonitrile?
(3S)-1-benzylpiperidine-3-carbonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzylpiperidine-3-carbonitrile is sourced from PubChem (CID 86315096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).