5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid

C16H25NO3 — CID 65339601

IUPAC5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(C)C(C)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H25NO3/c1-11(16(2,3)4)17(5)10-12-7-8-14(20-6)13(9-12)15(18)19/h7-9,11H,10H2,1-6H3,(H,18,19)
InChIKeyCLLHHOUPQWDYCV-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.26
Rot. Bonds5

About 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid

5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid (PubChem CID 65339601) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
PubChem CID65339601
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(C)C(C)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H25NO3/c1-11(16(2,3)4)17(5)10-12-7-8-14(20-6)13(9-12)15(18)19/h7-9,11H,10H2,1-6H3,(H,18,19)
InChIKeyCLLHHOUPQWDYCV-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
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-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid
CID 65339032
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
2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339734
5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
CID 65339079
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339367
5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
CID 95045872

Frequently Asked Questions

What is the IUPAC name of 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid (CID 65339601) is 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid is COc1ccc(CN(C)C(C)C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid?
The InChIKey is CLLHHOUPQWDYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(16(2,3)4)17(5)10-12-7-8-14(20-6)13(9-12)15(18)19/h7-9,11H,10H2,1-6H3,(H,18,19).
What are the key properties of 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid?
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 65339601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).