4-methoxy-3-[(N-methylanilino)methyl]benzoic acid

C16H17NO3 — CID 62016912

IUPAC4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN(C)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-17(14-6-4-3-5-7-14)11-13-10-12(16(18)19)8-9-15(13)20-2/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyJZBGQTRQSRRVJW-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.03
Rot. Bonds5

About 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid

4-methoxy-3-[(N-methylanilino)methyl]benzoic acid (PubChem CID 62016912) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
PubChem CID62016912
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN(C)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-17(14-6-4-3-5-7-14)11-13-10-12(16(18)19)8-9-15(13)20-2/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyJZBGQTRQSRRVJW-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid
CID 62018600
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62019167
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62861744
4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694
3-hydroxy-4-methoxybenzoic acid
CID 12575
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid
CID 10250817

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid (CID 62016912) is 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid is COc1ccc(C(=O)O)cc1CN(C)c1ccccc1.
What is the InChIKey of 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid?
The InChIKey is JZBGQTRQSRRVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-17(14-6-4-3-5-7-14)11-13-10-12(16(18)19)8-9-15(13)20-2/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid?
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(N-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 62016912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).