2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile

C15H12N4 — CID 107802648

IUPAC2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile
SMILESCc1cccc(Nc2ccc(C#N)c(N)c2)c1C#N
InChIInChI=1S/C15H12N4/c1-10-3-2-4-15(13(10)9-17)19-12-6-5-11(8-16)14(18)7-12/h2-7,19H,18H2,1H3
InChIKeyZOZCZPQZPAWOPQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.06
Rot. Bonds2

About 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile

2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile (PubChem CID 107802648) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile
PubChem CID107802648
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile
SMILESCc1cccc(Nc2ccc(C#N)c(N)c2)c1C#N
InChIInChI=1S/C15H12N4/c1-10-3-2-4-15(13(10)9-17)19-12-6-5-11(8-16)14(18)7-12/h2-7,19H,18H2,1H3
InChIKeyZOZCZPQZPAWOPQ-UHFFFAOYSA-N
XLogP3.06
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(2-methylanilino)benzonitrile
CID 113323831
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
2-amino-4-[3-(dimethylamino)-4-methylanilino]benzonitrile
CID 115376212
5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide
CID 107802604
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519
2-bromo-6-(3-iodo-4-methylanilino)benzonitrile
CID 114257443
2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile
CID 107802725
2-(2-cyano-3-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 107805421
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081
2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile
CID 104716981
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107800146
2-(3-chloro-4-cyanoanilino)-6-fluorobenzonitrile
CID 62946987

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile?
The IUPAC name of 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile (CID 107802648) is 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile.
What is the SMILES notation for 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile?
The canonical SMILES for 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile is Cc1cccc(Nc2ccc(C#N)c(N)c2)c1C#N.
What is the InChIKey of 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile?
The InChIKey is ZOZCZPQZPAWOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-10-3-2-4-15(13(10)9-17)19-12-6-5-11(8-16)14(18)7-12/h2-7,19H,18H2,1H3.
What are the key properties of 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile?
2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile has a molecular weight of 248.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile is sourced from PubChem (CID 107802648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).