3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile

C15H20N2O — CID 170958004

IUPAC3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(CO)CN2CCCC2)c1
InChIInChI=1S/C15H20N2O/c1-12-6-13(9-16)8-14(7-12)15(11-18)10-17-4-2-3-5-17/h6-8,15,18H,2-5,10-11H2,1H3
InChIKeyBGUQCKQSFLOIDT-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.04
Rot. Bonds4

About 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile

3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile (PubChem CID 170958004) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile
PubChem CID170958004
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(CO)CN2CCCC2)c1
InChIInChI=1S/C15H20N2O/c1-12-6-13(9-16)8-14(7-12)15(11-18)10-17-4-2-3-5-17/h6-8,15,18H,2-5,10-11H2,1H3
InChIKeyBGUQCKQSFLOIDT-UHFFFAOYSA-N
XLogP2.04
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile?
The IUPAC name of 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile (CID 170958004) is 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile.
What is the SMILES notation for 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile?
The canonical SMILES for 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile is Cc1cc(C#N)cc(C(CO)CN2CCCC2)c1.
What is the InChIKey of 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile?
The InChIKey is BGUQCKQSFLOIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-6-13(9-16)8-14(7-12)15(11-18)10-17-4-2-3-5-17/h6-8,15,18H,2-5,10-11H2,1H3.
What are the key properties of 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile?
3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)-5-methylbenzonitrile is sourced from PubChem (CID 170958004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).