2,2-bis[4-(dimethylamino)phenyl]acetonitrile

C18H21N3 — CID 12561421

IUPAC2,2-bis[4-(dimethylamino)phenyl]acetonitrile
SMILESCN(C)c1ccc(C(C#N)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H21N3/c1-20(2)16-9-5-14(6-10-16)18(13-19)15-7-11-17(12-8-15)21(3)4/h5-12,18H,1-4H3
InChIKeyZVYXZYWENIGXAE-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.47
Rot. Bonds4

About 2,2-bis[4-(dimethylamino)phenyl]acetonitrile

2,2-bis[4-(dimethylamino)phenyl]acetonitrile (PubChem CID 12561421) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2,2-bis[4-(dimethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2,2-bis[4-(dimethylamino)phenyl]acetonitrile
PubChem CID12561421
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2,2-bis[4-(dimethylamino)phenyl]acetonitrile
SMILESCN(C)c1ccc(C(C#N)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H21N3/c1-20(2)16-9-5-14(6-10-16)18(13-19)15-7-11-17(12-8-15)21(3)4/h5-12,18H,1-4H3
InChIKeyZVYXZYWENIGXAE-UHFFFAOYSA-N
XLogP3.47
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile
CID 53235933
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
N,N-dimethyl-4-[1-(4-methylphenyl)prop-2-ynyl]aniline
CID 101206953
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile
CID 134126327
(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
N,N-dimethyl-4-propan-2-ylaniline;methane
CID 161012849
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
CID 82113965

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-(dimethylamino)phenyl]acetonitrile?
The IUPAC name of 2,2-bis[4-(dimethylamino)phenyl]acetonitrile (CID 12561421) is 2,2-bis[4-(dimethylamino)phenyl]acetonitrile.
What is the SMILES notation for 2,2-bis[4-(dimethylamino)phenyl]acetonitrile?
The canonical SMILES for 2,2-bis[4-(dimethylamino)phenyl]acetonitrile is CN(C)c1ccc(C(C#N)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2,2-bis[4-(dimethylamino)phenyl]acetonitrile?
The InChIKey is ZVYXZYWENIGXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-20(2)16-9-5-14(6-10-16)18(13-19)15-7-11-17(12-8-15)21(3)4/h5-12,18H,1-4H3.
What are the key properties of 2,2-bis[4-(dimethylamino)phenyl]acetonitrile?
2,2-bis[4-(dimethylamino)phenyl]acetonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-(dimethylamino)phenyl]acetonitrile is sourced from PubChem (CID 12561421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).