2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

C14H18N2O — CID 86311278

IUPAC2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC[C@@H](CO)C1
InChIInChI=1S/C14H18N2O/c15-8-13-5-1-2-6-14(13)10-16-7-3-4-12(9-16)11-17/h1-2,5-6,12,17H,3-4,7,9-11H2/t12-/m1/s1
InChIKeyIWONZNMPDKMWRJ-GFCCVEGCSA-N
MW230.31 g/mol
LogP1.76
Rot. Bonds3

About 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 86311278) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID86311278
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC[C@@H](CO)C1
InChIInChI=1S/C14H18N2O/c15-8-13-5-1-2-6-14(13)10-16-7-3-4-12(9-16)11-17/h1-2,5-6,12,17H,3-4,7,9-11H2/t12-/m1/s1
InChIKeyIWONZNMPDKMWRJ-GFCCVEGCSA-N
XLogP1.76
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-[(2-bromophenyl)methyl]piperidin-3-yl]methanol
CID 40514210
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427
N-[[(3S)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyacetamide
CID 95213607
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzonitrile
CID 79833363
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 55136618
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
2-[2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 115465290
2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43590347

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 86311278) is 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCC[C@@H](CO)C1.
What is the InChIKey of 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is IWONZNMPDKMWRJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O/c15-8-13-5-1-2-6-14(13)10-16-7-3-4-12(9-16)11-17/h1-2,5-6,12,17H,3-4,7,9-11H2/t12-/m1/s1.
What are the key properties of 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 86311278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).