4-(4-amino-N-imidazol-1-ylanilino)benzonitrile

C16H13N5 — CID 11437307

IUPAC4-(4-amino-N-imidazol-1-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(N)cc2)n2ccnc2)cc1
InChIInChI=1S/C16H13N5/c17-11-13-1-5-15(6-2-13)21(20-10-9-19-12-20)16-7-3-14(18)4-8-16/h1-10,12H,18H2
InChIKeyRMTIRMHYROWOHX-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.94
Rot. Bonds3

About 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile

4-(4-amino-N-imidazol-1-ylanilino)benzonitrile (PubChem CID 11437307) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(4-amino-N-imidazol-1-ylanilino)benzonitrile
PubChem CID11437307
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name4-(4-amino-N-imidazol-1-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(N)cc2)n2ccnc2)cc1
InChIInChI=1S/C16H13N5/c17-11-13-1-5-15(6-2-13)21(20-10-9-19-12-20)16-7-3-14(18)4-8-16/h1-10,12H,18H2
InChIKeyRMTIRMHYROWOHX-UHFFFAOYSA-N
XLogP2.94
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-amino-N-imidazol-1-ylanilino)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-(4-amino-N-imidazol-1-ylanilino)benzonitrile?
The IUPAC name of 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile (CID 11437307) is 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile.
What is the SMILES notation for 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile?
The canonical SMILES for 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile is N#Cc1ccc(N(c2ccc(N)cc2)n2ccnc2)cc1.
What is the InChIKey of 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile?
The InChIKey is RMTIRMHYROWOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c17-11-13-1-5-15(6-2-13)21(20-10-9-19-12-20)16-7-3-14(18)4-8-16/h1-10,12H,18H2.
What are the key properties of 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile?
4-(4-amino-N-imidazol-1-ylanilino)benzonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-N-imidazol-1-ylanilino)benzonitrile is sourced from PubChem (CID 11437307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).