3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate

C16H20N4O4 — CID 159294295

IUPAC3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
SMILESCCOC(=O)c1ccc(N)c(N)c1.Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C9H12N2O2.C7H8N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6;8-5-2-1-4(7(10)11)3-6(5)9/h3-5H,2,10-11H2,1H3;1-3H,8-9H2,(H,10,11)
InChIKeyLANCBJDXSUXSKE-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.58
Rot. Bonds3

About 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate

3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate (PubChem CID 159294295) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate.

Molecular Properties

Compound Name3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
PubChem CID159294295
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
SMILESCCOC(=O)c1ccc(N)c(N)c1.Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C9H12N2O2.C7H8N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6;8-5-2-1-4(7(10)11)3-6(5)9/h3-5H,2,10-11H2,1H3;1-3H,8-9H2,(H,10,11)
InChIKeyLANCBJDXSUXSKE-UHFFFAOYSA-N
XLogP1.58
TPSA167.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 12784565
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CID 154094188
ethyl 4-aminobenzoate
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6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 3-amino-4-(3,5-dimethylphenoxy)benzoate
CID 63423547
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859

Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate?
The IUPAC name of 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate (CID 159294295) is 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate.
What is the SMILES notation for 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate?
The canonical SMILES for 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate is CCOC(=O)c1ccc(N)c(N)c1.Nc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate?
The InChIKey is LANCBJDXSUXSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C7H8N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6;8-5-2-1-4(7(10)11)3-6(5)9/h3-5H,2,10-11H2,1H3;1-3H,8-9H2,(H,10,11).
What are the key properties of 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate?
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate has a molecular weight of 332.36 g/mol, XLogP of 1.58, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate is sourced from PubChem (CID 159294295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).