5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid

C16H25NO3 — CID 79480968

IUPAC5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
SMILESCCC(C)CN(CC)Cc1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-5-12(3)10-17(6-2)11-13-7-8-15(20-4)14(9-13)16(18)19/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,19)
InChIKeyYRJIQAIGLIVIGU-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.26
Rot. Bonds8

About 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid

5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid (PubChem CID 79480968) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
PubChem CID79480968
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
SMILESCCC(C)CN(CC)Cc1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-5-12(3)10-17(6-2)11-13-7-8-15(20-4)14(9-13)16(18)19/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,19)
InChIKeyYRJIQAIGLIVIGU-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
CID 95045872
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
5-ethyl-2-methoxybenzoic acid
CID 20721149
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid
CID 65339032
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
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

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid (CID 79480968) is 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid is CCC(C)CN(CC)Cc1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid?
The InChIKey is YRJIQAIGLIVIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-12(3)10-17(6-2)11-13-7-8-15(20-4)14(9-13)16(18)19/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,19).
What are the key properties of 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid?
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 79480968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).