4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile

C16H22N2O — CID 111490109

IUPAC4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile
SMILESN#CCCCN1CCCC1CC(O)c1ccccc1
InChIInChI=1S/C16H22N2O/c17-10-4-5-11-18-12-6-9-15(18)13-16(19)14-7-2-1-3-8-14/h1-3,7-8,15-16,19H,4-6,9,11-13H2
InChIKeyFVNIRYKIHCNYNZ-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.88
Rot. Bonds6

About 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile

4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile (PubChem CID 111490109) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile
PubChem CID111490109
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile
SMILESN#CCCCN1CCCC1CC(O)c1ccccc1
InChIInChI=1S/C16H22N2O/c17-10-4-5-11-18-12-6-9-15(18)13-16(19)14-7-2-1-3-8-14/h1-3,7-8,15-16,19H,4-6,9,11-13H2
InChIKeyFVNIRYKIHCNYNZ-UHFFFAOYSA-N
XLogP2.88
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-methoxypropyl)pyrrolidin-2-yl]-1-phenylethanol
CID 111490186
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 111490219
4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butanenitrile
CID 110884410
(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 111490245
3-[2-(hydroxymethyl)piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612282
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 111472289
5-[[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 125136210
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 111472404
2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-sulfonamide
CID 71989179
4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
CID 119149321

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile?
The IUPAC name of 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile (CID 111490109) is 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile is N#CCCCN1CCCC1CC(O)c1ccccc1.
What is the InChIKey of 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile?
The InChIKey is FVNIRYKIHCNYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c17-10-4-5-11-18-12-6-9-15(18)13-16(19)14-7-2-1-3-8-14/h1-3,7-8,15-16,19H,4-6,9,11-13H2.
What are the key properties of 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile?
4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile has a molecular weight of 258.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile is sourced from PubChem (CID 111490109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).