4-(5-amino-2-methylanilino)benzonitrile

C14H13N3 — CID 62588662

IUPAC4-(5-amino-2-methylanilino)benzonitrile
SMILESCc1ccc(N)cc1Nc1ccc(C#N)cc1
InChIInChI=1S/C14H13N3/c1-10-2-5-12(16)8-14(10)17-13-6-3-11(9-15)4-7-13/h2-8,17H,16H2,1H3
InChIKeyPERRSYYEGOYJNU-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.19
Rot. Bonds2

About 4-(5-amino-2-methylanilino)benzonitrile

4-(5-amino-2-methylanilino)benzonitrile (PubChem CID 62588662) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(5-amino-2-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-(5-amino-2-methylanilino)benzonitrile
PubChem CID62588662
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name4-(5-amino-2-methylanilino)benzonitrile
SMILESCc1ccc(N)cc1Nc1ccc(C#N)cc1
InChIInChI=1S/C14H13N3/c1-10-2-5-12(16)8-14(10)17-13-6-3-11(9-15)4-7-13/h2-8,17H,16H2,1H3
InChIKeyPERRSYYEGOYJNU-UHFFFAOYSA-N
XLogP3.19
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-amino-2-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

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methylanilino)benzonitrile?
The IUPAC name of 4-(5-amino-2-methylanilino)benzonitrile (CID 62588662) is 4-(5-amino-2-methylanilino)benzonitrile.
What is the SMILES notation for 4-(5-amino-2-methylanilino)benzonitrile?
The canonical SMILES for 4-(5-amino-2-methylanilino)benzonitrile is Cc1ccc(N)cc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-(5-amino-2-methylanilino)benzonitrile?
The InChIKey is PERRSYYEGOYJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-10-2-5-12(16)8-14(10)17-13-6-3-11(9-15)4-7-13/h2-8,17H,16H2,1H3.
What are the key properties of 4-(5-amino-2-methylanilino)benzonitrile?
4-(5-amino-2-methylanilino)benzonitrile has a molecular weight of 223.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methylanilino)benzonitrile is sourced from PubChem (CID 62588662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).