3-amino-4-(4-methylanilino)benzoic acid

C14H14N2O2 — CID 871516

IUPAC3-amino-4-(4-methylanilino)benzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C14H14N2O2/c1-9-2-5-11(6-3-9)16-13-7-4-10(14(17)18)8-12(13)15/h2-8,16H,15H2,1H3,(H,17,18)
InChIKeyQPOSHSVKLMHDCD-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.02
Rot. Bonds3

About 3-amino-4-(4-methylanilino)benzoic acid

3-amino-4-(4-methylanilino)benzoic acid (PubChem CID 871516) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-amino-4-(4-methylanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methylanilino)benzoic acid
PubChem CID871516
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-amino-4-(4-methylanilino)benzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C14H14N2O2/c1-9-2-5-11(6-3-9)16-13-7-4-10(14(17)18)8-12(13)15/h2-8,16H,15H2,1H3,(H,17,18)
InChIKeyQPOSHSVKLMHDCD-UHFFFAOYSA-N
XLogP3.02
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylanilino)benzoic acid?
The IUPAC name of 3-amino-4-(4-methylanilino)benzoic acid (CID 871516) is 3-amino-4-(4-methylanilino)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-methylanilino)benzoic acid?
The canonical SMILES for 3-amino-4-(4-methylanilino)benzoic acid is Cc1ccc(Nc2ccc(C(=O)O)cc2N)cc1.
What is the InChIKey of 3-amino-4-(4-methylanilino)benzoic acid?
The InChIKey is QPOSHSVKLMHDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-2-5-11(6-3-9)16-13-7-4-10(14(17)18)8-12(13)15/h2-8,16H,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-(4-methylanilino)benzoic acid?
3-amino-4-(4-methylanilino)benzoic acid has a molecular weight of 242.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylanilino)benzoic acid is sourced from PubChem (CID 871516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).