2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine

C13H11ClN4 — CID 762544

IUPAC2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine
SMILESNc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1
InChIInChI=1S/C13H11ClN4/c14-11-9(16)5-6-10-12(11)18-13(17-10)7-1-3-8(15)4-2-7/h1-6H,15-16H2,(H,17,18)
InChIKeyKYTYWNGTUQPVFG-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.05
Rot. Bonds1

About 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine

2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine (PubChem CID 762544) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine
PubChem CID762544
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine
SMILESNc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1
InChIInChI=1S/C13H11ClN4/c14-11-9(16)5-6-10-12(11)18-13(17-10)7-1-3-8(15)4-2-7/h1-6H,15-16H2,(H,17,18)
InChIKeyKYTYWNGTUQPVFG-UHFFFAOYSA-N
XLogP3.05
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine?
The IUPAC name of 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine (CID 762544) is 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine.
What is the SMILES notation for 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine?
The canonical SMILES for 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine is Nc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine?
The InChIKey is KYTYWNGTUQPVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c14-11-9(16)5-6-10-12(11)18-13(17-10)7-1-3-8(15)4-2-7/h1-6H,15-16H2,(H,17,18).
What are the key properties of 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine?
2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine has a molecular weight of 258.71 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-4-chloro-1H-benzimidazol-5-amine is sourced from PubChem (CID 762544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).