2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine

C14H12BrN3 — CID 63690491

IUPAC2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine
SMILESNc1cccc2[nH]c(Cc3cccc(Br)c3)nc12
InChIInChI=1S/C14H12BrN3/c15-10-4-1-3-9(7-10)8-13-17-12-6-2-5-11(16)14(12)18-13/h1-7H,8,16H2,(H,17,18)
InChIKeyIRDPRAFRJJIWGX-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.50
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine

2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine (PubChem CID 63690491) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine
PubChem CID63690491
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine
SMILESNc1cccc2[nH]c(Cc3cccc(Br)c3)nc12
InChIInChI=1S/C14H12BrN3/c15-10-4-1-3-9(7-10)8-13-17-12-6-2-5-11(16)14(12)18-13/h1-7H,8,16H2,(H,17,18)
InChIKeyIRDPRAFRJJIWGX-UHFFFAOYSA-N
XLogP3.50
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-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-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine (CID 63690491) is 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine is Nc1cccc2[nH]c(Cc3cccc(Br)c3)nc12.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine?
The InChIKey is IRDPRAFRJJIWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c15-10-4-1-3-9(7-10)8-13-17-12-6-2-5-11(16)14(12)18-13/h1-7H,8,16H2,(H,17,18).
What are the key properties of 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine?
2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine has a molecular weight of 302.18 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine is sourced from PubChem (CID 63690491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).