2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid

C15H23NO3 — CID 65339124

IUPAC2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(C)Cc1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C15H23NO3/c1-5-12(6-2)16(3)10-11-7-8-14(19-4)13(9-11)15(17)18/h7-9,12H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyNPUMRONVXVUFOQ-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.01
Rot. Bonds7

About 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid

2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid (PubChem CID 65339124) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
PubChem CID65339124
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(C)Cc1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C15H23NO3/c1-5-12(6-2)16(3)10-11-7-8-14(19-4)13(9-11)15(17)18/h7-9,12H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyNPUMRONVXVUFOQ-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
5-ethyl-2-methoxybenzoic acid
CID 20721149
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
5-[[2-ethoxyethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 81067675
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109
5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
CID 65339079
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339367
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid
CID 65339032
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid (CID 65339124) is 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid is CCC(CC)N(C)Cc1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The InChIKey is NPUMRONVXVUFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-12(6-2)16(3)10-11-7-8-14(19-4)13(9-11)15(17)18/h7-9,12H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 65339124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).