3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid

C13H16N2O4 — CID 18401311

IUPAC3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid
SMILESC=C(C)C(=O)OCCc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-7(2)13(18)19-4-3-9-10(12(16)17)5-8(14)6-11(9)15/h5-6H,1,3-4,14-15H2,2H3,(H,16,17)
InChIKeyZQEOSSYBTOFTOT-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.21
Rot. Bonds5

About 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid

3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid (PubChem CID 18401311) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid
PubChem CID18401311
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid
SMILESC=C(C)C(=O)OCCc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-7(2)13(18)19-4-3-9-10(12(16)17)5-8(14)6-11(9)15/h5-6H,1,3-4,14-15H2,2H3,(H,16,17)
InChIKeyZQEOSSYBTOFTOT-UHFFFAOYSA-N
XLogP1.21
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid
CID 70100505
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate
CID 153304874
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid
CID 118541677
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid
CID 141265672
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid?
The IUPAC name of 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid (CID 18401311) is 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid.
What is the SMILES notation for 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid?
The canonical SMILES for 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid is C=C(C)C(=O)OCCc1c(N)cc(N)cc1C(=O)O.
What is the InChIKey of 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid?
The InChIKey is ZQEOSSYBTOFTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(2)13(18)19-4-3-9-10(12(16)17)5-8(14)6-11(9)15/h5-6H,1,3-4,14-15H2,2H3,(H,16,17).
What are the key properties of 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid?
3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid is sourced from PubChem (CID 18401311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).