3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile

C18H18N2 — CID 76517334

IUPAC3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile
SMILESCN(C)Cc1ccc(C=C(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H18N2/c1-20(2)14-16-10-8-15(9-11-16)12-18(13-19)17-6-4-3-5-7-17/h3-12H,14H2,1-2H3
InChIKeyWZAHJBIVMOTJKJ-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.81
Rot. Bonds4

About 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile

3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 76517334) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile
PubChem CID76517334
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile
SMILESCN(C)Cc1ccc(C=C(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H18N2/c1-20(2)14-16-10-8-15(9-11-16)12-18(13-19)17-6-4-3-5-7-17/h3-12H,14H2,1-2H3
InChIKeyWZAHJBIVMOTJKJ-UHFFFAOYSA-N
XLogP3.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-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

Related Compounds

(E)-2-phenyl-3-(4-phenylphenyl)prop-2-enenitrile
CID 6450896
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
(Z)-3-(4-anilinophenyl)-2-phenylprop-2-enenitrile
CID 57342537
(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile
CID 22080485
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
CID 39112684
(E)-3-[4-(N-[4-[(Z)-2-cyano-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]anilino)phenyl]-2-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 177405596
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
(E)-3-(2-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370326
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile (CID 76517334) is 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile is CN(C)Cc1ccc(C=C(C#N)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is WZAHJBIVMOTJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-20(2)14-16-10-8-15(9-11-16)12-18(13-19)17-6-4-3-5-7-17/h3-12H,14H2,1-2H3.
What are the key properties of 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile?
3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 262.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 76517334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).