3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile

C15H19ClN2O — CID 170958049

IUPAC3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile
SMILESCC1CCN(CC(CO)c2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C15H19ClN2O/c1-11-2-3-18(8-11)9-14(10-19)13-4-12(7-17)5-15(16)6-13/h4-6,11,14,19H,2-3,8-10H2,1H3
InChIKeyYUDSUYCPKMNLIW-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.63
Rot. Bonds4

About 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile

3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile (PubChem CID 170958049) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile
PubChem CID170958049
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile
SMILESCC1CCN(CC(CO)c2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C15H19ClN2O/c1-11-2-3-18(8-11)9-14(10-19)13-4-12(7-17)5-15(16)6-13/h4-6,11,14,19H,2-3,8-10H2,1H3
InChIKeyYUDSUYCPKMNLIW-UHFFFAOYSA-N
XLogP2.63
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate
CID 170958300
3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 170957961
3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile
CID 170958004
3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
3-(3-methylpyrrolidin-1-yl)propane-1,2-diol
CID 23396961
3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 76775692
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile
CID 170958113
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile
CID 172620330
1-(2,2-diphenylethyl)-3-methylpyrrolidine
CID 22949855
1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidine
CID 10381243

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile (CID 170958049) is 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile is CC1CCN(CC(CO)c2cc(Cl)cc(C#N)c2)C1.
What is the InChIKey of 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile?
The InChIKey is YUDSUYCPKMNLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-11-2-3-18(8-11)9-14(10-19)13-4-12(7-17)5-15(16)6-13/h4-6,11,14,19H,2-3,8-10H2,1H3.
What are the key properties of 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile?
3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile is sourced from PubChem (CID 170958049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).