2-[4-(dimethylamino)anilino]-4-methylbenzonitrile

C16H17N3 — CID 55057077

IUPAC2-[4-(dimethylamino)anilino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C16H17N3/c1-12-4-5-13(11-17)16(10-12)18-14-6-8-15(9-7-14)19(2)3/h4-10,18H,1-3H3
InChIKeySXJAMYQFKWVQDN-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.68
Rot. Bonds3

About 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile

2-[4-(dimethylamino)anilino]-4-methylbenzonitrile (PubChem CID 55057077) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)anilino]-4-methylbenzonitrile
PubChem CID55057077
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[4-(dimethylamino)anilino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C16H17N3/c1-12-4-5-13(11-17)16(10-12)18-14-6-8-15(9-7-14)19(2)3/h4-10,18H,1-3H3
InChIKeySXJAMYQFKWVQDN-UHFFFAOYSA-N
XLogP3.68
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[4-(dimethylamino)anilino]benzonitrile
CID 114901483
4-methyl-2-(4-methylsulfonylanilino)benzonitrile
CID 62302949
4-methyl-2-(2-methylanilino)benzonitrile
CID 62302441
4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
2-(3-chloroanilino)-4-methylbenzonitrile
CID 55194414
2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile
CID 62302270
2-(2,5-difluoroanilino)-4-methylbenzonitrile
CID 62303625
2-(3-ethylanilino)-4-methylbenzonitrile
CID 55195560
4-(2,5-dimethylanilino)-2-fluorobenzonitrile
CID 115367051
2-(2-bromo-4-fluoroanilino)-4-methylbenzonitrile
CID 63510593
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile?
The IUPAC name of 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile (CID 55057077) is 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile?
The canonical SMILES for 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile is Cc1ccc(C#N)c(Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile?
The InChIKey is SXJAMYQFKWVQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12-4-5-13(11-17)16(10-12)18-14-6-8-15(9-7-14)19(2)3/h4-10,18H,1-3H3.
What are the key properties of 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile?
2-[4-(dimethylamino)anilino]-4-methylbenzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anilino]-4-methylbenzonitrile is sourced from PubChem (CID 55057077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).