2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde

C15H13N3O2 — CID 84756504

IUPAC2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
SMILESCOc1cc(-c2nc3ccc(C=O)cc3[nH]2)ccc1N
InChIInChI=1S/C15H13N3O2/c1-20-14-7-10(3-4-11(14)16)15-17-12-5-2-9(8-19)6-13(12)18-15/h2-8H,16H2,1H3,(H,17,18)
InChIKeyLLOZQMZRQHLMKF-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.63
Rot. Bonds3

About 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde

2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde (PubChem CID 84756504) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
PubChem CID84756504
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
SMILESCOc1cc(-c2nc3ccc(C=O)cc3[nH]2)ccc1N
InChIInChI=1S/C15H13N3O2/c1-20-14-7-10(3-4-11(14)16)15-17-12-5-2-9(8-19)6-13(12)18-15/h2-8H,16H2,1H3,(H,17,18)
InChIKeyLLOZQMZRQHLMKF-UHFFFAOYSA-N
XLogP2.63
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756456
2-(3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756453
1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408680
2-(3-amino-4-methoxyphenyl)-3H-benzimidazol-5-ol
CID 81432559
4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzaldehyde
CID 18426791
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-ol
CID 81432333
6-bromo-2-(3-methoxy-4-methylphenyl)-1H-benzimidazole
CID 64723120
[2-(3-methoxy-4-methylphenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004525
2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 87214846
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-methoxy-4-(6-phenyl-1H-benzimidazol-2-yl)phenol
CID 140987224

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde (CID 84756504) is 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde is COc1cc(-c2nc3ccc(C=O)cc3[nH]2)ccc1N.
What is the InChIKey of 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde?
The InChIKey is LLOZQMZRQHLMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-14-7-10(3-4-11(14)16)15-17-12-5-2-9(8-19)6-13(12)18-15/h2-8H,16H2,1H3,(H,17,18).
What are the key properties of 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde?
2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde has a molecular weight of 267.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 84756504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).