3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile

C21H18N2 — CID 3991442

IUPAC3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H18N2/c1-23(2)21-11-7-16(8-12-21)13-20(15-22)19-10-9-17-5-3-4-6-18(17)14-19/h3-14H,1-2H3
InChIKeyAXKOKRWWLUZUPM-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.97
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile

3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile (PubChem CID 3991442) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
PubChem CID3991442
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H18N2/c1-23(2)21-11-7-16(8-12-21)13-20(15-22)19-10-9-17-5-3-4-6-18(17)14-19/h3-14H,1-2H3
InChIKeyAXKOKRWWLUZUPM-UHFFFAOYSA-N
XLogP4.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile 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-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile (CID 3991442) is 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile is CN(C)c1ccc(C=C(C#N)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The InChIKey is AXKOKRWWLUZUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2/c1-23(2)21-11-7-16(8-12-21)13-20(15-22)19-10-9-17-5-3-4-6-18(17)14-19/h3-14H,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile has a molecular weight of 298.39 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile is sourced from PubChem (CID 3991442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).