4-(3-ethoxyanilino)-3-methylbenzoic acid

C16H17NO3 — CID 63212509

IUPAC4-(3-ethoxyanilino)-3-methylbenzoic acid
SMILESCCOc1cccc(Nc2ccc(C(=O)O)cc2C)c1
InChIInChI=1S/C16H17NO3/c1-3-20-14-6-4-5-13(10-14)17-15-8-7-12(16(18)19)9-11(15)2/h4-10,17H,3H2,1-2H3,(H,18,19)
InChIKeyIBOIOOMMQWVKPH-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.84
Rot. Bonds5

About 4-(3-ethoxyanilino)-3-methylbenzoic acid

4-(3-ethoxyanilino)-3-methylbenzoic acid (PubChem CID 63212509) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(3-ethoxyanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxyanilino)-3-methylbenzoic acid
PubChem CID63212509
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(3-ethoxyanilino)-3-methylbenzoic acid
SMILESCCOc1cccc(Nc2ccc(C(=O)O)cc2C)c1
InChIInChI=1S/C16H17NO3/c1-3-20-14-6-4-5-13(10-14)17-15-8-7-12(16(18)19)9-11(15)2/h4-10,17H,3H2,1-2H3,(H,18,19)
InChIKeyIBOIOOMMQWVKPH-UHFFFAOYSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethoxyphenyl)-3-methyl-4-(methylamino)benzamide
CID 63213981
4-[3-(methoxymethyl)anilino]-3-methylbenzoic acid
CID 63212426
5-chloro-2-(3-ethoxyanilino)benzoic acid
CID 63538185
4-ethoxy-2-methyl-N-(3-methylphenyl)aniline
CID 70470964
3-amino-4-(3-ethoxyanilino)-N-methylbenzamide
CID 82991688
4-(3-ethynylanilino)-3-methylbenzoic acid
CID 63212246
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059596
6-(3-ethoxyphenoxy)-5-methylpyridine-3-carboxylic acid
CID 80631046
N-(3-ethoxyphenyl)-4-phenylbenzamide
CID 849227

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyanilino)-3-methylbenzoic acid?
The IUPAC name of 4-(3-ethoxyanilino)-3-methylbenzoic acid (CID 63212509) is 4-(3-ethoxyanilino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-ethoxyanilino)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-ethoxyanilino)-3-methylbenzoic acid is CCOc1cccc(Nc2ccc(C(=O)O)cc2C)c1.
What is the InChIKey of 4-(3-ethoxyanilino)-3-methylbenzoic acid?
The InChIKey is IBOIOOMMQWVKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-20-14-6-4-5-13(10-14)17-15-8-7-12(16(18)19)9-11(15)2/h4-10,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 4-(3-ethoxyanilino)-3-methylbenzoic acid?
4-(3-ethoxyanilino)-3-methylbenzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyanilino)-3-methylbenzoic acid is sourced from PubChem (CID 63212509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).