1H-benzimidazol-2-ylmethyl 4-aminobenzoate

C15H13N3O2 — CID 649066

IUPAC1H-benzimidazol-2-ylmethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C15H13N3O2/c16-11-7-5-10(6-8-11)15(19)20-9-14-17-12-3-1-2-4-13(12)18-14/h1-8H,9,16H2,(H,17,18)
InChIKeyUEQGOCYLFHWGQJ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.50
Rot. Bonds3

About 1H-benzimidazol-2-ylmethyl 4-aminobenzoate

1H-benzimidazol-2-ylmethyl 4-aminobenzoate (PubChem CID 649066) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl 4-aminobenzoate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl 4-aminobenzoate
PubChem CID649066
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name1H-benzimidazol-2-ylmethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C15H13N3O2/c16-11-7-5-10(6-8-11)15(19)20-9-14-17-12-3-1-2-4-13(12)18-14/h1-8H,9,16H2,(H,17,18)
InChIKeyUEQGOCYLFHWGQJ-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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 1H-benzimidazol-2-ylmethyl 4-aminobenzoate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl 4-aminobenzoate (CID 649066) is 1H-benzimidazol-2-ylmethyl 4-aminobenzoate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl 4-aminobenzoate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl 4-aminobenzoate is Nc1ccc(C(=O)OCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl 4-aminobenzoate?
The InChIKey is UEQGOCYLFHWGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-11-7-5-10(6-8-11)15(19)20-9-14-17-12-3-1-2-4-13(12)18-14/h1-8H,9,16H2,(H,17,18).
What are the key properties of 1H-benzimidazol-2-ylmethyl 4-aminobenzoate?
1H-benzimidazol-2-ylmethyl 4-aminobenzoate has a molecular weight of 267.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl 4-aminobenzoate is sourced from PubChem (CID 649066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).