3-amino-2-(4-methylphenyl)benzoic acid

C14H13NO2 — CID 165495332

IUPAC3-amino-2-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2c(N)cccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO2/c1-9-5-7-10(8-6-9)13-11(14(16)17)3-2-4-12(13)15/h2-8H,15H2,1H3,(H,16,17)
InChIKeyPUMCRCPSECSQBM-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.94
Rot. Bonds2

About 3-amino-2-(4-methylphenyl)benzoic acid

3-amino-2-(4-methylphenyl)benzoic acid (PubChem CID 165495332) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-amino-2-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methylphenyl)benzoic acid
PubChem CID165495332
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3-amino-2-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2c(N)cccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO2/c1-9-5-7-10(8-6-9)13-11(14(16)17)3-2-4-12(13)15/h2-8H,15H2,1H3,(H,16,17)
InChIKeyPUMCRCPSECSQBM-UHFFFAOYSA-N
XLogP2.94
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(4-methylphenyl)benzoic acid
CID 22418016
2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene
CID 174500943
8-amino-9,10-dioxoanthracene-1-carboxylic acid
CID 10683232
phthalic acid;toluene
CID 174855044
2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078388
3-amino-N-ethyl-2-phenylbenzamide
CID 171919946
2-(2-aminobenzoyl)-5-methylbenzoic acid
CID 83381345
bis(2-aminobenzoic acid);nickel
CID 73156847
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;azane
CID 21425790
CID 172796646
CID 172796646
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylphenyl)benzoic acid?
The IUPAC name of 3-amino-2-(4-methylphenyl)benzoic acid (CID 165495332) is 3-amino-2-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-methylphenyl)benzoic acid?
The canonical SMILES for 3-amino-2-(4-methylphenyl)benzoic acid is Cc1ccc(-c2c(N)cccc2C(=O)O)cc1.
What is the InChIKey of 3-amino-2-(4-methylphenyl)benzoic acid?
The InChIKey is PUMCRCPSECSQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-9-5-7-10(8-6-9)13-11(14(16)17)3-2-4-12(13)15/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(4-methylphenyl)benzoic acid?
3-amino-2-(4-methylphenyl)benzoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 165495332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).