2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine

C21H18N6 — CID 1090294

IUPAC2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine
SMILESCn1c(-c2ccc3nc(-c4ccc(N)cc4)[nH]c3c2)nc2cc(N)ccc21
InChIInChI=1S/C21H18N6/c1-27-19-9-7-15(23)11-18(19)26-21(27)13-4-8-16-17(10-13)25-20(24-16)12-2-5-14(22)6-3-12/h2-11H,22-23H2,1H3,(H,24,25)
InChIKeyNRPXADMHARNUST-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.95
Rot. Bonds2

About 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine

2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine (PubChem CID 1090294) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine
PubChem CID1090294
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine
SMILESCn1c(-c2ccc3nc(-c4ccc(N)cc4)[nH]c3c2)nc2cc(N)ccc21
InChIInChI=1S/C21H18N6/c1-27-19-9-7-15(23)11-18(19)26-21(27)13-4-8-16-17(10-13)25-20(24-16)12-2-5-14(22)6-3-12/h2-11H,22-23H2,1H3,(H,24,25)
InChIKeyNRPXADMHARNUST-UHFFFAOYSA-N
XLogP3.95
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine 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 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine?
The IUPAC name of 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine (CID 1090294) is 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine.
What is the SMILES notation for 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine?
The canonical SMILES for 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine is Cn1c(-c2ccc3nc(-c4ccc(N)cc4)[nH]c3c2)nc2cc(N)ccc21.
What is the InChIKey of 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine?
The InChIKey is NRPXADMHARNUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-27-19-9-7-15(23)11-18(19)26-21(27)13-4-8-16-17(10-13)25-20(24-16)12-2-5-14(22)6-3-12/h2-11H,22-23H2,1H3,(H,24,25).
What are the key properties of 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine?
2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine has a molecular weight of 354.42 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1-methylbenzimidazol-5-amine is sourced from PubChem (CID 1090294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).