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

C17H19NO3 — CID 65339079

IUPAC5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(C)c2cccc(C)c2)cc1C(=O)O
InChIInChI=1S/C17H19NO3/c1-12-5-4-6-14(9-12)18(2)11-13-7-8-16(21-3)15(10-13)17(19)20/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyWWCYMZICAKCYSY-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.34
Rot. Bonds5

About 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid

5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid (PubChem CID 65339079) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
PubChem CID65339079
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(C)c2cccc(C)c2)cc1C(=O)O
InChIInChI=1S/C17H19NO3/c1-12-5-4-6-14(9-12)18(2)11-13-7-8-16(21-3)15(10-13)17(19)20/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyWWCYMZICAKCYSY-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

2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
5-ethyl-2-methoxybenzoic acid
CID 20721149
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
4-[(N,3-dimethylanilino)methyl]-2-ethoxyphenol
CID 82978054
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
5-[[2-ethoxyethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 81067675
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650
2-methoxy-5-(3-methylbenzoyl)benzoic acid
CID 22917219
N-[(3-aminophenyl)methyl]-2-methoxy-N,5-dimethylaniline
CID 39358275
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339367
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109

Frequently Asked Questions

What is the IUPAC name of 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid (CID 65339079) is 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid is COc1ccc(CN(C)c2cccc(C)c2)cc1C(=O)O.
What is the InChIKey of 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid?
The InChIKey is WWCYMZICAKCYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-5-4-6-14(9-12)18(2)11-13-7-8-16(21-3)15(10-13)17(19)20/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid?
5-[(N,3-dimethylanilino)methyl]-2-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 5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 65339079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).