4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile

C20H22N2O — CID 59186682

IUPAC4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile
SMILESCc1ccccc1CC1(O)CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H22N2O/c1-16-4-2-3-5-18(16)14-20(23)10-12-22(13-11-20)19-8-6-17(15-21)7-9-19/h2-9,23H,10-14H2,1H3
InChIKeyBPDZOQRDGYXKHA-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.44
Rot. Bonds3

About 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile

4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile (PubChem CID 59186682) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile
PubChem CID59186682
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile
SMILESCc1ccccc1CC1(O)CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H22N2O/c1-16-4-2-3-5-18(16)14-20(23)10-12-22(13-11-20)19-8-6-17(15-21)7-9-19/h2-9,23H,10-14H2,1H3
InChIKeyBPDZOQRDGYXKHA-UHFFFAOYSA-N
XLogP3.44
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile (CID 59186682) is 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile is Cc1ccccc1CC1(O)CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is BPDZOQRDGYXKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-16-4-2-3-5-18(16)14-20(23)10-12-22(13-11-20)19-8-6-17(15-21)7-9-19/h2-9,23H,10-14H2,1H3.
What are the key properties of 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile?
4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 59186682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).