4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid

C13H17NO3 — CID 82727307

IUPAC4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1CCOC1C
InChIInChI=1S/C13H17NO3/c1-8-3-4-10(13(15)16)7-12(8)14-11-5-6-17-9(11)2/h3-4,7,9,11,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyFHMHJZMITKDVLZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.28
Rot. Bonds3

About 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid

4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid (PubChem CID 82727307) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid
PubChem CID82727307
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1CCOC1C
InChIInChI=1S/C13H17NO3/c1-8-3-4-10(13(15)16)7-12(8)14-11-5-6-17-9(11)2/h3-4,7,9,11,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyFHMHJZMITKDVLZ-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727685
4-methyl-3-[(2-methyloxolan-3-yl)sulfamoyl]benzoic acid
CID 82726035
3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid
CID 43727451
2-methyl-N-(2-methylphenyl)oxolan-3-amine
CID 75525382
4-[(2-methyloxolan-3-yl)amino]quinazoline-7-carboxylic acid
CID 82729142
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid
CID 79731598
3-(dimethylamino)-N-[2-methyl-5-[[(2R,3R)-2-methyloxolan-3-yl]amino]phenyl]propanamide
CID 124617563
4-bromo-3-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 115868342
2-fluoro-6-[(2-methyloxolan-3-yl)amino]benzoic acid
CID 82736541
1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride
CID 158138616

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid (CID 82727307) is 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC1CCOC1C.
What is the InChIKey of 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid?
The InChIKey is FHMHJZMITKDVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-3-4-10(13(15)16)7-12(8)14-11-5-6-17-9(11)2/h3-4,7,9,11,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid?
4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid is sourced from PubChem (CID 82727307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).