2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid

C17H17N3O2 — CID 82024733

IUPAC2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1c(Cc2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C17H17N3O2/c1-11(17(21)22)20-15-5-3-2-4-14(15)19-16(20)10-12-6-8-13(18)9-7-12/h2-9,11H,10,18H2,1H3,(H,21,22)
InChIKeyORXFBOIFLOOKHD-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.85
Rot. Bonds4

About 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid

2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid (PubChem CID 82024733) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid
PubChem CID82024733
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1c(Cc2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C17H17N3O2/c1-11(17(21)22)20-15-5-3-2-4-14(15)19-16(20)10-12-6-8-13(18)9-7-12/h2-9,11H,10,18H2,1H3,(H,21,22)
InChIKeyORXFBOIFLOOKHD-UHFFFAOYSA-N
XLogP2.85
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid (CID 82024733) is 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid is CC(C(=O)O)n1c(Cc2ccc(N)cc2)nc2ccccc21.
What is the InChIKey of 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is ORXFBOIFLOOKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11(17(21)22)20-15-5-3-2-4-14(15)19-16(20)10-12-6-8-13(18)9-7-12/h2-9,11H,10,18H2,1H3,(H,21,22).
What are the key properties of 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid?
2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82024733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).