2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine

C14H12ClN3 — CID 81323414

IUPAC2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine
SMILESCc1cc(Cl)cc(-c2nc3c(N)cccc3[nH]2)c1
InChIInChI=1S/C14H12ClN3/c1-8-5-9(7-10(15)6-8)14-17-12-4-2-3-11(16)13(12)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyHZWKPJQDAPGKTI-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.77
Rot. Bonds1

About 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine

2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine (PubChem CID 81323414) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine
PubChem CID81323414
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine
SMILESCc1cc(Cl)cc(-c2nc3c(N)cccc3[nH]2)c1
InChIInChI=1S/C14H12ClN3/c1-8-5-9(7-10(15)6-8)14-17-12-4-2-3-11(16)13(12)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyHZWKPJQDAPGKTI-UHFFFAOYSA-N
XLogP3.77
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine (CID 81323414) is 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine is Cc1cc(Cl)cc(-c2nc3c(N)cccc3[nH]2)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine?
The InChIKey is HZWKPJQDAPGKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-8-5-9(7-10(15)6-8)14-17-12-4-2-3-11(16)13(12)18-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine?
2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine has a molecular weight of 257.72 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-1H-benzimidazol-4-amine is sourced from PubChem (CID 81323414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).