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

C15H14N2O4 — CID 62905782

IUPAC3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O4/c16-11-6-10(15(18)19)2-3-12(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,17H,7-8,16H2,(H,18,19)
InChIKeyXNBKXXIMCXZOSE-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.31
Rot. Bonds4

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

3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid (PubChem CID 62905782) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
PubChem CID62905782
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O4/c16-11-6-10(15(18)19)2-3-12(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,17H,7-8,16H2,(H,18,19)
InChIKeyXNBKXXIMCXZOSE-UHFFFAOYSA-N
XLogP2.31
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
CID 17058365
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid?
The IUPAC name of 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid (CID 62905782) is 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid?
The InChIKey is XNBKXXIMCXZOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-11-6-10(15(18)19)2-3-12(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,17H,7-8,16H2,(H,18,19).
What are the key properties of 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid?
3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid is sourced from PubChem (CID 62905782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).