2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile

C16H18N4 — CID 104716981

IUPAC2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile
SMILESCc1ccc(Nc2cccc(C#N)c2N)cc1N(C)C
InChIInChI=1S/C16H18N4/c1-11-7-8-13(9-15(11)20(2)3)19-14-6-4-5-12(10-17)16(14)18/h4-9,19H,18H2,1-3H3
InChIKeyKVNRXIXDQKAOLG-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.26
Rot. Bonds3

About 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile

2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile (PubChem CID 104716981) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile
PubChem CID104716981
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile
SMILESCc1ccc(Nc2cccc(C#N)c2N)cc1N(C)C
InChIInChI=1S/C16H18N4/c1-11-7-8-13(9-15(11)20(2)3)19-14-6-4-5-12(10-17)16(14)18/h4-9,19H,18H2,1-3H3
InChIKeyKVNRXIXDQKAOLG-UHFFFAOYSA-N
XLogP3.26
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile 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

2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile
CID 107107110
2-amino-4-[3-(dimethylamino)-4-methylanilino]benzonitrile
CID 115376212
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
CID 104716240
2-amino-5-[2-(dimethylamino)anilino]benzonitrile
CID 106759433
1-N-(3-aminophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 113297487
2-amino-3-(4-methoxyanilino)benzonitrile
CID 104716194
2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 104716856
3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbonitrile
CID 115377531
1-N-(4-amino-2-fluorophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376263
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 104839121
2-(3-bromo-4-methylanilino)benzonitrile
CID 63512186

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile?
The IUPAC name of 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile (CID 104716981) is 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile.
What is the SMILES notation for 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile?
The canonical SMILES for 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile is Cc1ccc(Nc2cccc(C#N)c2N)cc1N(C)C.
What is the InChIKey of 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile?
The InChIKey is KVNRXIXDQKAOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-11-7-8-13(9-15(11)20(2)3)19-14-6-4-5-12(10-17)16(14)18/h4-9,19H,18H2,1-3H3.
What are the key properties of 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile?
2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile is sourced from PubChem (CID 104716981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).