4-(6-methoxy-1H-benzimidazol-2-yl)aniline

C14H13N3O — CID 784698

IUPAC4-(6-methoxy-1H-benzimidazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C14H13N3O/c1-18-11-6-7-12-13(8-11)17-14(16-12)9-2-4-10(15)5-3-9/h2-8H,15H2,1H3,(H,16,17)
InChIKeyHKZKSLMDWRZRAM-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.82
Rot. Bonds2

About 4-(6-methoxy-1H-benzimidazol-2-yl)aniline

4-(6-methoxy-1H-benzimidazol-2-yl)aniline (PubChem CID 784698) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-(6-methoxy-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-methoxy-1H-benzimidazol-2-yl)aniline
PubChem CID784698
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name4-(6-methoxy-1H-benzimidazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C14H13N3O/c1-18-11-6-7-12-13(8-11)17-14(16-12)9-2-4-10(15)5-3-9/h2-8H,15H2,1H3,(H,16,17)
InChIKeyHKZKSLMDWRZRAM-UHFFFAOYSA-N
XLogP2.82
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
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 4-(6-methoxy-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 4-(6-methoxy-1H-benzimidazol-2-yl)aniline (CID 784698) is 4-(6-methoxy-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(6-methoxy-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 4-(6-methoxy-1H-benzimidazol-2-yl)aniline is COc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1.
What is the InChIKey of 4-(6-methoxy-1H-benzimidazol-2-yl)aniline?
The InChIKey is HKZKSLMDWRZRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-11-6-7-12-13(8-11)17-14(16-12)9-2-4-10(15)5-3-9/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 4-(6-methoxy-1H-benzimidazol-2-yl)aniline?
4-(6-methoxy-1H-benzimidazol-2-yl)aniline has a molecular weight of 239.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 784698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).