3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile

C17H17NO2 — CID 12960031

IUPAC3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile
SMILESCOC(CC#N)(OC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H17NO2/c1-19-17(20-2,12-13-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyDWHCNSKKBRKPPH-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.71
Rot. Bonds5

About 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile

3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile (PubChem CID 12960031) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile.

Molecular Properties

Compound Name3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile
PubChem CID12960031
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile
SMILESCOC(CC#N)(OC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H17NO2/c1-19-17(20-2,12-13-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyDWHCNSKKBRKPPH-UHFFFAOYSA-N
XLogP3.71
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile 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 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile?
The IUPAC name of 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile (CID 12960031) is 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile.
What is the SMILES notation for 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile?
The canonical SMILES for 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile is COC(CC#N)(OC)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile?
The InChIKey is DWHCNSKKBRKPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-19-17(20-2,12-13-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile?
3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile has a molecular weight of 267.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-3-(4-phenylphenyl)propanenitrile is sourced from PubChem (CID 12960031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).