3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid

C15H23NO3 — CID 62019167

IUPAC3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN(C)CC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-15(2,3)10-16(4)9-12-8-11(14(17)18)6-7-13(12)19-5/h6-8H,9-10H2,1-5H3,(H,17,18)
InChIKeyWPEPNHKMHAZTRS-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.87
Rot. Bonds5

About 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid

3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid (PubChem CID 62019167) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
PubChem CID62019167
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN(C)CC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-15(2,3)10-16(4)9-12-8-11(14(17)18)6-7-13(12)19-5/h6-8H,9-10H2,1-5H3,(H,17,18)
InChIKeyWPEPNHKMHAZTRS-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
1-[4-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone
CID 60893124
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62861744
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid
CID 62018600
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
1-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 78927372
2-[(5-acetyl-2-methoxyphenyl)methyl-methylamino]-N-tert-butylacetamide
CID 8766908
3-hydroxy-4-methoxybenzoic acid
CID 12575
1-[(5-amino-2-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79384257
1-[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]ethanone
CID 63965306

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid (CID 62019167) is 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1CN(C)CC(C)(C)C.
What is the InChIKey of 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid?
The InChIKey is WPEPNHKMHAZTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,3)10-16(4)9-12-8-11(14(17)18)6-7-13(12)19-5/h6-8H,9-10H2,1-5H3,(H,17,18).
What are the key properties of 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid?
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 62019167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).