4-amino-3-[3-(methoxymethyl)anilino]benzoic acid

C15H16N2O3 — CID 82784847

IUPAC4-amino-3-[3-(methoxymethyl)anilino]benzoic acid
SMILESCOCc1cccc(Nc2cc(C(=O)O)ccc2N)c1
InChIInChI=1S/C15H16N2O3/c1-20-9-10-3-2-4-12(7-10)17-14-8-11(15(18)19)5-6-13(14)16/h2-8,17H,9,16H2,1H3,(H,18,19)
InChIKeyIHFHWJARJNWIRW-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.86
Rot. Bonds5

About 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid

4-amino-3-[3-(methoxymethyl)anilino]benzoic acid (PubChem CID 82784847) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[3-(methoxymethyl)anilino]benzoic acid
PubChem CID82784847
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-amino-3-[3-(methoxymethyl)anilino]benzoic acid
SMILESCOCc1cccc(Nc2cc(C(=O)O)ccc2N)c1
InChIInChI=1S/C15H16N2O3/c1-20-9-10-3-2-4-12(7-10)17-14-8-11(15(18)19)5-6-13(14)16/h2-8,17H,9,16H2,1H3,(H,18,19)
InChIKeyIHFHWJARJNWIRW-UHFFFAOYSA-N
XLogP2.86
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methoxymethyl)anilino]-3-methylbenzoic acid
CID 63212426
4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
4,5-dimethoxy-2-N-[3-(methoxymethyl)phenyl]benzene-1,2-diamine
CID 83004428
methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
CID 115934435
1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine
CID 62506472
5-[3-(methoxymethyl)anilino]pyrazine-2-carboxylic acid
CID 107372372
methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate
CID 88990913
2-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 114994953
4-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 82785938
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
CID 82776085
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid?
The IUPAC name of 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid (CID 82784847) is 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid.
What is the SMILES notation for 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid?
The canonical SMILES for 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid is COCc1cccc(Nc2cc(C(=O)O)ccc2N)c1.
What is the InChIKey of 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid?
The InChIKey is IHFHWJARJNWIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-20-9-10-3-2-4-12(7-10)17-14-8-11(15(18)19)5-6-13(14)16/h2-8,17H,9,16H2,1H3,(H,18,19).
What are the key properties of 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid?
4-amino-3-[3-(methoxymethyl)anilino]benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-(methoxymethyl)anilino]benzoic acid is sourced from PubChem (CID 82784847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).