3-amino-5-propan-2-ylphthalic acid

C11H13NO4 — CID 100942385

IUPAC3-amino-5-propan-2-ylphthalic acid
SMILESCC(C)c1cc(N)c(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-5(2)6-3-7(10(13)14)9(11(15)16)8(12)4-6/h3-5H,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJCUAGRZOEOLMDF-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.79
Rot. Bonds3

About 3-amino-5-propan-2-ylphthalic acid

3-amino-5-propan-2-ylphthalic acid (PubChem CID 100942385) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-amino-5-propan-2-ylphthalic acid.

Molecular Properties

Compound Name3-amino-5-propan-2-ylphthalic acid
PubChem CID100942385
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-amino-5-propan-2-ylphthalic acid
SMILESCC(C)c1cc(N)c(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-5(2)6-3-7(10(13)14)9(11(15)16)8(12)4-6/h3-5H,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJCUAGRZOEOLMDF-UHFFFAOYSA-N
XLogP1.79
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid
CID 100942381
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate
CID 50882291
2-amino-4-(1-iodoethyl)benzoic acid
CID 174433764
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid
CID 150490702
3,5-di(propan-2-yl)benzoic acid
CID 11958988
5-methyl-3-propan-2-ylphthalic acid
CID 121008576
2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene
CID 174500943
2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
CID 4572204

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-propan-2-ylphthalic acid?
The IUPAC name of 3-amino-5-propan-2-ylphthalic acid (CID 100942385) is 3-amino-5-propan-2-ylphthalic acid.
What is the SMILES notation for 3-amino-5-propan-2-ylphthalic acid?
The canonical SMILES for 3-amino-5-propan-2-ylphthalic acid is CC(C)c1cc(N)c(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 3-amino-5-propan-2-ylphthalic acid?
The InChIKey is JCUAGRZOEOLMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-5(2)6-3-7(10(13)14)9(11(15)16)8(12)4-6/h3-5H,12H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-amino-5-propan-2-ylphthalic acid?
3-amino-5-propan-2-ylphthalic acid has a molecular weight of 223.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-propan-2-ylphthalic acid is sourced from PubChem (CID 100942385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).