3-methyl-2-(oxan-3-ylamino)benzoic acid

C13H17NO3 — CID 107112191

IUPAC3-methyl-2-(oxan-3-ylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC1CCCOC1
InChIInChI=1S/C13H17NO3/c1-9-4-2-6-11(13(15)16)12(9)14-10-5-3-7-17-8-10/h2,4,6,10,14H,3,5,7-8H2,1H3,(H,15,16)
InChIKeyAJJIKKIWPHPKSO-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.28
Rot. Bonds3

About 3-methyl-2-(oxan-3-ylamino)benzoic acid

3-methyl-2-(oxan-3-ylamino)benzoic acid (PubChem CID 107112191) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-methyl-2-(oxan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(oxan-3-ylamino)benzoic acid
PubChem CID107112191
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-methyl-2-(oxan-3-ylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC1CCCOC1
InChIInChI=1S/C13H17NO3/c1-9-4-2-6-11(13(15)16)12(9)14-10-5-3-7-17-8-10/h2,4,6,10,14H,3,5,7-8H2,1H3,(H,15,16)
InChIKeyAJJIKKIWPHPKSO-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

Analyze 3-methyl-2-(oxan-3-ylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
CID 107112271
2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid
CID 107112265
3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid
CID 114124313
3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742039
3-hydroxy-2-methyl-N-(oxan-3-yl)benzamide
CID 82829580
5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid
CID 107195861
1,3-dimethyl-4-(oxan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937633
2-fluoro-3-methyl-N-(oxepan-4-yl)benzamide
CID 136520781
2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid
CID 114179226
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
2-methyl-4-(oxolan-3-ylamino)benzoic acid
CID 81281891

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxan-3-ylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(oxan-3-ylamino)benzoic acid (CID 107112191) is 3-methyl-2-(oxan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(oxan-3-ylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(oxan-3-ylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC1CCCOC1.
What is the InChIKey of 3-methyl-2-(oxan-3-ylamino)benzoic acid?
The InChIKey is AJJIKKIWPHPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-4-2-6-11(13(15)16)12(9)14-10-5-3-7-17-8-10/h2,4,6,10,14H,3,5,7-8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-2-(oxan-3-ylamino)benzoic acid?
3-methyl-2-(oxan-3-ylamino)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 3-methyl-2-(oxan-3-ylamino)benzoic acid is sourced from PubChem (CID 107112191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).