3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

C13H16N2O — CID 129367782

IUPAC3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@H](CO)C2)c1
InChIInChI=1S/C13H16N2O/c14-7-11-2-1-3-12(6-11)8-15-5-4-13(9-15)10-16/h1-3,6,13,16H,4-5,8-10H2/t13-/m0/s1
InChIKeyFUVBDFMAYFMZDB-ZDUSSCGKSA-N
MW216.28 g/mol
LogP1.37
Rot. Bonds3

About 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129367782) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129367782
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@H](CO)C2)c1
InChIInChI=1S/C13H16N2O/c14-7-11-2-1-3-12(6-11)8-15-5-4-13(9-15)10-16/h1-3,6,13,16H,4-5,8-10H2/t13-/m0/s1
InChIKeyFUVBDFMAYFMZDB-ZDUSSCGKSA-N
XLogP1.37
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
CID 71857280
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
N-[[(3R)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211193
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
2-[(3R)-1-benzylpyrrolidin-3-yl]-N-(3-cyanophenyl)acetamide
CID 95784747
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603
N-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 56708357

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 129367782) is 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC[C@H](CO)C2)c1.
What is the InChIKey of 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is FUVBDFMAYFMZDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O/c14-7-11-2-1-3-12(6-11)8-15-5-4-13(9-15)10-16/h1-3,6,13,16H,4-5,8-10H2/t13-/m0/s1.
What are the key properties of 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129367782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).