2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid

C17H17N3O2 — CID 71683625

IUPAC2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
SMILESCc1cc2nc(-c3ccc(N)cc3)n(CC(=O)O)c2cc1C
InChIInChI=1S/C17H17N3O2/c1-10-7-14-15(8-11(10)2)20(9-16(21)22)17(19-14)12-3-5-13(18)6-4-12/h3-8H,9,18H2,1-2H3,(H,21,22)
InChIKeyZSOUYZPOJWJUCA-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.99
Rot. Bonds3

About 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid

2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid (PubChem CID 71683625) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
PubChem CID71683625
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
SMILESCc1cc2nc(-c3ccc(N)cc3)n(CC(=O)O)c2cc1C
InChIInChI=1S/C17H17N3O2/c1-10-7-14-15(8-11(10)2)20(9-16(21)22)17(19-14)12-3-5-13(18)6-4-12/h3-8H,9,18H2,1-2H3,(H,21,22)
InChIKeyZSOUYZPOJWJUCA-UHFFFAOYSA-N
XLogP2.99
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid (CID 71683625) is 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid is Cc1cc2nc(-c3ccc(N)cc3)n(CC(=O)O)c2cc1C.
What is the InChIKey of 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid?
The InChIKey is ZSOUYZPOJWJUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-10-7-14-15(8-11(10)2)20(9-16(21)22)17(19-14)12-3-5-13(18)6-4-12/h3-8H,9,18H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid?
2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 71683625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).