4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid

C15H13NO4 — CID 763016

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H13NO4/c17-15(18)11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2,(H,17,18)
InChIKeyDXMXVBCFPHMKGZ-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.73
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid

4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid (PubChem CID 763016) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
PubChem CID763016
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H13NO4/c17-15(18)11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2,(H,17,18)
InChIKeyDXMXVBCFPHMKGZ-UHFFFAOYSA-N
XLogP2.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid (CID 763016) is 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid?
The InChIKey is DXMXVBCFPHMKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-15(18)11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid?
4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid has a molecular weight of 271.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid is sourced from PubChem (CID 763016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).