5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid

C15H13NO5 — CID 127031137

IUPAC5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NCc2cccc3c2OCO3)ccc1O
InChIInChI=1S/C15H13NO5/c17-12-5-4-10(6-11(12)15(18)19)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16-17H,7-8H2,(H,18,19)
InChIKeyWNVGHUTXAIKUJK-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.43
Rot. Bonds4

About 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid

5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid (PubChem CID 127031137) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid
PubChem CID127031137
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NCc2cccc3c2OCO3)ccc1O
InChIInChI=1S/C15H13NO5/c17-12-5-4-10(6-11(12)15(18)19)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16-17H,7-8H2,(H,18,19)
InChIKeyWNVGHUTXAIKUJK-UHFFFAOYSA-N
XLogP2.43
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
4-(1,3-benzodioxol-4-ylmethylamino)pyridine-2-carboxamide
CID 61212473
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
CID 79753840
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
CID 106194181
N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
CID 43583678
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid?
The IUPAC name of 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid (CID 127031137) is 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid is O=C(O)c1cc(NCc2cccc3c2OCO3)ccc1O.
What is the InChIKey of 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid?
The InChIKey is WNVGHUTXAIKUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-12-5-4-10(6-11(12)15(18)19)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16-17H,7-8H2,(H,18,19).
What are the key properties of 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid?
5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 127031137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).