2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde

C16H15N3O — CID 20586175

IUPAC2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde
SMILESCc1ccccc1Nc1nc2ccc(CC=O)cc2[nH]1
InChIInChI=1S/C16H15N3O/c1-11-4-2-3-5-13(11)17-16-18-14-7-6-12(8-9-20)10-15(14)19-16/h2-7,9-10H,8H2,1H3,(H2,17,18,19)
InChIKeyMNRGRKHBPQTZNE-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.36
Rot. Bonds4

About 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde

2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde (PubChem CID 20586175) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde
PubChem CID20586175
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde
SMILESCc1ccccc1Nc1nc2ccc(CC=O)cc2[nH]1
InChIInChI=1S/C16H15N3O/c1-11-4-2-3-5-13(11)17-16-18-14-7-6-12(8-9-20)10-15(14)19-16/h2-7,9-10H,8H2,1H3,(H2,17,18,19)
InChIKeyMNRGRKHBPQTZNE-UHFFFAOYSA-N
XLogP3.36
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde (CID 20586175) is 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde is Cc1ccccc1Nc1nc2ccc(CC=O)cc2[nH]1.
What is the InChIKey of 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde?
The InChIKey is MNRGRKHBPQTZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-11-4-2-3-5-13(11)17-16-18-14-7-6-12(8-9-20)10-15(14)19-16/h2-7,9-10H,8H2,1H3,(H2,17,18,19).
What are the key properties of 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde?
2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde has a molecular weight of 265.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylanilino)-3H-benzimidazol-5-yl]acetaldehyde is sourced from PubChem (CID 20586175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).