4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile

C13H16N2O — CID 605014

IUPAC4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile
SMILESCC1C(c2ccccc2)NCCC1(O)C#N
InChIInChI=1S/C13H16N2O/c1-10-12(11-5-3-2-4-6-11)15-8-7-13(10,16)9-14/h2-6,10,12,15-16H,7-8H2,1H3
InChIKeyXGKYKJBSKOHGSD-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.61
Rot. Bonds1

About 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile

4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile (PubChem CID 605014) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile
PubChem CID605014
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile
SMILESCC1C(c2ccccc2)NCCC1(O)C#N
InChIInChI=1S/C13H16N2O/c1-10-12(11-5-3-2-4-6-11)15-8-7-13(10,16)9-14/h2-6,10,12,15-16H,7-8H2,1H3
InChIKeyXGKYKJBSKOHGSD-UHFFFAOYSA-N
XLogP1.61
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile?
The IUPAC name of 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile (CID 605014) is 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile is CC1C(c2ccccc2)NCCC1(O)C#N.
What is the InChIKey of 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile?
The InChIKey is XGKYKJBSKOHGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-12(11-5-3-2-4-6-11)15-8-7-13(10,16)9-14/h2-6,10,12,15-16H,7-8H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile?
4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-2-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 605014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).