2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile

C17H18N2 — CID 82139261

IUPAC2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
SMILESCN(C)c1ccc(C(C#N)Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2/c1-19(2)17-10-8-15(9-11-17)16(13-18)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeyPCTIJFPDUJDZRY-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.60
Rot. Bonds4

About 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile

2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile (PubChem CID 82139261) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
PubChem CID82139261
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
SMILESCN(C)c1ccc(C(C#N)Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2/c1-19(2)17-10-8-15(9-11-17)16(13-18)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeyPCTIJFPDUJDZRY-UHFFFAOYSA-N
XLogP3.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[3-(dimethylamino)phenyl]-2-(4-methylphenyl)propanenitrile
CID 82141191
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
2,3-bis[3-(dimethylamino)phenyl]propanenitrile
CID 82141215
3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile
CID 163164703
2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 84757296
(2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile
CID 163164705
3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile
CID 82139818
2-[3-(dimethylamino)phenyl]-3-(4-methoxyphenyl)propanenitrile
CID 82140750
2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate
CID 134344429

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile (CID 82139261) is 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile is CN(C)c1ccc(C(C#N)Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile?
The InChIKey is PCTIJFPDUJDZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-19(2)17-10-8-15(9-11-17)16(13-18)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile?
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile has a molecular weight of 250.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile is sourced from PubChem (CID 82139261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).