1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride

C13H17ClN2O — CID 2723780

IUPAC1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride
SMILESCl.N#CC1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H16N2O.ClH/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12;/h1-5,16H,6-10H2;1H
InChIKeyBFCODNKBFLYVOU-UHFFFAOYSA-N
MW252.75 g/mol
LogP1.96
Rot. Bonds2

About 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride

1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride (PubChem CID 2723780) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride
PubChem CID2723780
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride
SMILESCl.N#CC1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H16N2O.ClH/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12;/h1-5,16H,6-10H2;1H
InChIKeyBFCODNKBFLYVOU-UHFFFAOYSA-N
XLogP1.96
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride?
The IUPAC name of 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride (CID 2723780) is 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride is Cl.N#CC1(O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride?
The InChIKey is BFCODNKBFLYVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.ClH/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12;/h1-5,16H,6-10H2;1H.
What are the key properties of 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride?
1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride has a molecular weight of 252.75 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxypiperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 2723780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).