3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile

C14H18N2O — CID 113343968

IUPAC3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1(O)CCCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2O/c1-14(17)6-3-7-16(11-14)10-13-5-2-4-12(8-13)9-15/h2,4-5,8,17H,3,6-7,10-11H2,1H3
InChIKeyOHANCDBWCQZZGO-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.91
Rot. Bonds2

About 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile

3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 113343968) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
PubChem CID113343968
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1(O)CCCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2O/c1-14(17)6-3-7-16(11-14)10-13-5-2-4-12(8-13)9-15/h2,4-5,8,17H,3,6-7,10-11H2,1H3
InChIKeyOHANCDBWCQZZGO-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-methylpiperidin-3-ol
CID 15283107
3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 99930194
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357989
3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 77086540
N-(3-cyanophenyl)-3-(3-hydroxy-3-methylpiperidin-1-yl)propanamide
CID 115873695
1-[(3,4-difluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873594
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
CID 107404533
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
3-methyl-1-(pyridin-4-ylmethyl)piperidin-3-ol
CID 70987405
(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386691

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile (CID 113343968) is 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile is CC1(O)CCCN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is OHANCDBWCQZZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(17)6-3-7-16(11-14)10-13-5-2-4-12(8-13)9-15/h2,4-5,8,17H,3,6-7,10-11H2,1H3.
What are the key properties of 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 113343968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).