5-methyl-2-(oxan-2-ylmethylamino)benzoic acid

C14H19NO3 — CID 62516569

IUPAC5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
SMILESCc1ccc(NCC2CCCCO2)c(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-10-5-6-13(12(8-10)14(16)17)15-9-11-4-2-3-7-18-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyDUMVFEYMJWGZLI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.67
Rot. Bonds4

About 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid

5-methyl-2-(oxan-2-ylmethylamino)benzoic acid (PubChem CID 62516569) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
PubChem CID62516569
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
SMILESCc1ccc(NCC2CCCCO2)c(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-10-5-6-13(12(8-10)14(16)17)15-9-11-4-2-3-7-18-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyDUMVFEYMJWGZLI-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
2,5-dimethyl-N-(oxan-2-ylmethyl)aniline
CID 43403445
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CID 62514472
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169352949
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169357000
5-methyl-N-(oxolan-2-ylmethyl)-2-(propylamino)benzamide
CID 62509999
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
CID 62307968
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid (CID 62516569) is 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid is Cc1ccc(NCC2CCCCO2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid?
The InChIKey is DUMVFEYMJWGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-5-6-13(12(8-10)14(16)17)15-9-11-4-2-3-7-18-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,17).
What are the key properties of 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid?
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 62516569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).