3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid

C17H19NO3 — CID 62018600

IUPAC3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN(C)c1ccccc1C
InChIInChI=1S/C17H19NO3/c1-12-6-4-5-7-15(12)18(2)11-14-10-13(17(19)20)8-9-16(14)21-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeySRQOLMCSFZTNJR-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.34
Rot. Bonds5

About 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid

3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid (PubChem CID 62018600) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid
PubChem CID62018600
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN(C)c1ccccc1C
InChIInChI=1S/C17H19NO3/c1-12-6-4-5-7-15(12)18(2)11-14-10-13(17(19)20)8-9-16(14)21-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeySRQOLMCSFZTNJR-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62019167
4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694
4-methoxy-3-[methyl(pyridin-4-ylmethyl)amino]benzoic acid
CID 82123949
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691
5-[(2-methoxy-N-methylanilino)methyl]furan-3-carboxylic acid
CID 62269776
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62861744
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
3-hydroxy-4-methoxybenzoic acid
CID 12575

Frequently Asked Questions

What is the IUPAC name of 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid (CID 62018600) is 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1CN(C)c1ccccc1C.
What is the InChIKey of 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid?
The InChIKey is SRQOLMCSFZTNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-6-4-5-7-15(12)18(2)11-14-10-13(17(19)20)8-9-16(14)21-3/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid?
3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 62018600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).