2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile

C14H18N2O — CID 107106438

IUPAC2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCC(CO)CC1
InChIInChI=1S/C14H18N2O/c1-11-3-2-4-13(9-15)14(11)16-7-5-12(10-17)6-8-16/h2-4,12,17H,5-8,10H2,1H3
InChIKeyPOJDCNZFRJBSAW-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.08
Rot. Bonds2

About 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile

2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile (PubChem CID 107106438) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
PubChem CID107106438
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCC(CO)CC1
InChIInChI=1S/C14H18N2O/c1-11-3-2-4-13(9-15)14(11)16-7-5-12(10-17)6-8-16/h2-4,12,17H,5-8,10H2,1H3
InChIKeyPOJDCNZFRJBSAW-UHFFFAOYSA-N
XLogP2.08
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{1-[2-(Aminomethyl)phenyl]piperidin-4-yl}methanol
CID 2764546
2-(4-Cyanopiperidin-1-yl)benzene-1,3-dicarbonitrile
CID 1479670
4-(3-Hydroxypiperidin-1-yl)benzonitrile
CID 11790268
2-((1,2,3,4-Tetrahydro-1-(2-hydroxyethyl)-6-quinolinyl)methylene)propanedinitrile
CID 15353358
3-Methyl-4-(3-methylpiperidin-1-yl)benzonitrile
CID 55026580
4-Piperidinol, 1-(2,4-dimethylphenyl)-
CID 82077171
[2-[4-(Hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
CID 40432334
3-{[4-(1-Hydroxyethyl)piperidino]methyl}benzonitrile
CID 53193304
4-Fluoro-2-(2-hydroxypiperidin-1-yl)benzonitrile
CID 58703938
2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile
CID 70967242
4-[4-(Hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 71246386
{1-[2,4-Bis(trifluoromethyl)phenyl]piperidin-4-yl}methanol
CID 86678761

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile (CID 107106438) is 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile is Cc1cccc(C#N)c1N1CCC(CO)CC1.
What is the InChIKey of 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile?
The InChIKey is POJDCNZFRJBSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-3-2-4-13(9-15)14(11)16-7-5-12(10-17)6-8-16/h2-4,12,17H,5-8,10H2,1H3.
What are the key properties of 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile?
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 107106438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).