3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile

C13H16N2O — CID 115481382

IUPAC3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile
SMILESCC(O)(c1cccc(C#N)c1)C1CCCN1
InChIInChI=1S/C13H16N2O/c1-13(16,12-6-3-7-15-12)11-5-2-4-10(8-11)9-14/h2,4-5,8,12,15-16H,3,6-7H2,1H3
InChIKeyNZPOKRMRKGJPFW-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.52
Rot. Bonds2

About 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile

3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile (PubChem CID 115481382) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile
PubChem CID115481382
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile
SMILESCC(O)(c1cccc(C#N)c1)C1CCCN1
InChIInChI=1S/C13H16N2O/c1-13(16,12-6-3-7-15-12)11-5-2-4-10(8-11)9-14/h2,4-5,8,12,15-16H,3,6-7H2,1H3
InChIKeyNZPOKRMRKGJPFW-UHFFFAOYSA-N
XLogP1.52
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155141493
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 13068815
1-(4-fluoro-3-methylphenyl)-1-pyrrolidin-2-ylethanol
CID 82287159
1-(4-methoxy-3-methylphenyl)-1-pyrrolidin-2-ylethanol
CID 82291205
1-(4-phenoxyphenyl)-1-pyrrolidin-2-ylethanol
CID 68769138
1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol
CID 138485654
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol
CID 112512823
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
alpha,alpha-Diphenyl-2-pyrrolidinemethanol borane
CID 19782534
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286
2-[1-fluoro-1-(3-methylphenyl)ethyl]pyrrolidine
CID 84722501

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile?
The IUPAC name of 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile (CID 115481382) is 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile.
What is the SMILES notation for 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile?
The canonical SMILES for 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile is CC(O)(c1cccc(C#N)c1)C1CCCN1.
What is the InChIKey of 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile?
The InChIKey is NZPOKRMRKGJPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(16,12-6-3-7-15-12)11-5-2-4-10(8-11)9-14/h2,4-5,8,12,15-16H,3,6-7H2,1H3.
What are the key properties of 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile?
3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile is sourced from PubChem (CID 115481382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).