3-(6-methoxy-1H-benzimidazol-2-yl)aniline

C14H13N3O — CID 754001

IUPAC3-(6-methoxy-1H-benzimidazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3cccc(N)c3)[nH]c2c1
InChIInChI=1S/C14H13N3O/c1-18-11-5-6-12-13(8-11)17-14(16-12)9-3-2-4-10(15)7-9/h2-8H,15H2,1H3,(H,16,17)
InChIKeyXKDJQTPRYYOATP-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.82
Rot. Bonds2

About 3-(6-methoxy-1H-benzimidazol-2-yl)aniline

3-(6-methoxy-1H-benzimidazol-2-yl)aniline (PubChem CID 754001) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-(6-methoxy-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-(6-methoxy-1H-benzimidazol-2-yl)aniline
PubChem CID754001
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name3-(6-methoxy-1H-benzimidazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3cccc(N)c3)[nH]c2c1
InChIInChI=1S/C14H13N3O/c1-18-11-5-6-12-13(8-11)17-14(16-12)9-3-2-4-10(15)7-9/h2-8H,15H2,1H3,(H,16,17)
InChIKeyXKDJQTPRYYOATP-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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Related Compounds

3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 4644404
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
3-(6-ethyl-1H-benzimidazol-2-yl)aniline
CID 80502947
2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)aniline
CID 107049937
2-(3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756453
6-methoxy-2-(5-methylfuran-3-yl)-1H-benzimidazole
CID 114821621
6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
CID 142671163
2-(4-bromo-3-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65017648
6-methoxy-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole
CID 136929757
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
6-methoxy-2-naphthalen-1-yl-1H-benzimidazole
CID 65017512
2-(5-iodothiophen-3-yl)-6-methoxy-1H-benzimidazole
CID 79693448

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 3-(6-methoxy-1H-benzimidazol-2-yl)aniline (CID 754001) is 3-(6-methoxy-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 3-(6-methoxy-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 3-(6-methoxy-1H-benzimidazol-2-yl)aniline is COc1ccc2nc(-c3cccc(N)c3)[nH]c2c1.
What is the InChIKey of 3-(6-methoxy-1H-benzimidazol-2-yl)aniline?
The InChIKey is XKDJQTPRYYOATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-11-5-6-12-13(8-11)17-14(16-12)9-3-2-4-10(15)7-9/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 3-(6-methoxy-1H-benzimidazol-2-yl)aniline?
3-(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 3-(6-methoxy-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 754001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).