3-[diamino(phenyl)methyl]phthalic acid

C15H14N2O4 — CID 140943111

IUPAC3-[diamino(phenyl)methyl]phthalic acid
SMILESNC(N)(c1ccccc1)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C15H14N2O4/c16-15(17,9-5-2-1-3-6-9)11-8-4-7-10(13(18)19)12(11)14(20)21/h1-8H,16-17H2,(H,18,19)(H,20,21)
InChIKeyQLBRLMGDDUNDGU-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.20
Rot. Bonds4

About 3-[diamino(phenyl)methyl]phthalic acid

3-[diamino(phenyl)methyl]phthalic acid (PubChem CID 140943111) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[diamino(phenyl)methyl]phthalic acid.

Molecular Properties

Compound Name3-[diamino(phenyl)methyl]phthalic acid
PubChem CID140943111
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[diamino(phenyl)methyl]phthalic acid
SMILESNC(N)(c1ccccc1)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C15H14N2O4/c16-15(17,9-5-2-1-3-6-9)11-8-4-7-10(13(18)19)12(11)14(20)21/h1-8H,16-17H2,(H,18,19)(H,20,21)
InChIKeyQLBRLMGDDUNDGU-UHFFFAOYSA-N
XLogP1.20
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid
CID 150297049
2-hydroxy-3-tritylbenzoic acid
CID 19779155
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
3-tert-butylphthalic acid;N,N-dimethylformamide
CID 160806964
3-(1,1-diphenylethyl)-2-hydroxybenzoic acid
CID 139751324
3-chlorophthalic acid;phthalic acid
CID 174649164
3-(2-oxo-2-phenylacetyl)phthalic acid
CID 23508695
3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid
CID 141169322
2-(1-hydroxy-2-oxo-1-phenylethyl)benzoic acid
CID 139999915
3-phenylphthalic acid;dihydrobromide
CID 67683459
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 3-[diamino(phenyl)methyl]phthalic acid?
The IUPAC name of 3-[diamino(phenyl)methyl]phthalic acid (CID 140943111) is 3-[diamino(phenyl)methyl]phthalic acid.
What is the SMILES notation for 3-[diamino(phenyl)methyl]phthalic acid?
The canonical SMILES for 3-[diamino(phenyl)methyl]phthalic acid is NC(N)(c1ccccc1)c1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[diamino(phenyl)methyl]phthalic acid?
The InChIKey is QLBRLMGDDUNDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-15(17,9-5-2-1-3-6-9)11-8-4-7-10(13(18)19)12(11)14(20)21/h1-8H,16-17H2,(H,18,19)(H,20,21).
What are the key properties of 3-[diamino(phenyl)methyl]phthalic acid?
3-[diamino(phenyl)methyl]phthalic acid has a molecular weight of 286.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diamino(phenyl)methyl]phthalic acid is sourced from PubChem (CID 140943111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).