5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid

C15H21NO3 — CID 55227035

IUPAC5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
SMILESCc1ccc(N(C)CC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-3-4-14(13(9-11)15(17)18)16(2)10-12-5-7-19-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyBFWFHWMVGPXWAM-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds4

About 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid

5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid (PubChem CID 55227035) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
PubChem CID55227035
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
SMILESCc1ccc(N(C)CC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-3-4-14(13(9-11)15(17)18)16(2)10-12-5-7-19-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyBFWFHWMVGPXWAM-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836
2-methoxy-N,4-dimethyl-N-(oxan-4-ylmethyl)aniline
CID 170279439
3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107112201
1-[2-[methyl(oxan-4-ylmethyl)amino]phenyl]ethanone
CID 63711871
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63682509
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62856621
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
5-amino-3-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107195913
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994
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CID 63632821

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid?
The IUPAC name of 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid (CID 55227035) is 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid is Cc1ccc(N(C)CC2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid?
The InChIKey is BFWFHWMVGPXWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-3-4-14(13(9-11)15(17)18)16(2)10-12-5-7-19-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18).
What are the key properties of 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid?
5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 55227035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).