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

C15H21NO3 — CID 107112201

IUPAC3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1N(C)CC1CCOCC1
InChIInChI=1S/C15H21NO3/c1-11-4-3-5-13(15(17)18)14(11)16(2)10-12-6-8-19-9-7-12/h3-5,12H,6-10H2,1-2H3,(H,17,18)
InChIKeyOTZBOYXORGEOLO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds4

About 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid

3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid (PubChem CID 107112201) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
PubChem CID107112201
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1N(C)CC1CCOCC1
InChIInChI=1S/C15H21NO3/c1-11-4-3-5-13(15(17)18)14(11)16(2)10-12-6-8-19-9-7-12/h3-5,12H,6-10H2,1-2H3,(H,17,18)
InChIKeyOTZBOYXORGEOLO-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-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid
CID 107402214
5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 55227035
3-(2,6-dimethylphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905258
3-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylphenyl)propan-1-one
CID 63711302
1-[2-[methyl(oxan-4-ylmethyl)amino]phenyl]ethanone
CID 63711871
2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid
CID 107112199
2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
CID 107119509
5-amino-3-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107195913
5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid
CID 63706715
N-methyl-2-(2-methylphenyl)-N-(oxan-4-ylmethyl)acetamide
CID 91914999
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 107112043
3-(2,6-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875844

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid (CID 107112201) is 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid is Cc1cccc(C(=O)O)c1N(C)CC1CCOCC1.
What is the InChIKey of 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid?
The InChIKey is OTZBOYXORGEOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-4-3-5-13(15(17)18)14(11)16(2)10-12-6-8-19-9-7-12/h3-5,12H,6-10H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid?
3-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 3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 107112201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).