3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid

C14H21NO2 — CID 63983852

IUPAC3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
SMILESCCC(C)(C)N(C)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-6-14(3,4)15(5)12-8-7-11(13(16)17)9-10(12)2/h7-9H,6H2,1-5H3,(H,16,17)
InChIKeyOETUJCOMIHTHHU-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.32
Rot. Bonds4

About 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid

3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid (PubChem CID 63983852) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
PubChem CID63983852
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
SMILESCCC(C)(C)N(C)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-6-14(3,4)15(5)12-8-7-11(13(16)17)9-10(12)2/h7-9H,6H2,1-5H3,(H,16,17)
InChIKeyOETUJCOMIHTHHU-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid
CID 79379105
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 62120440
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
2-[methyl(2-methylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 63957871
4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid
CID 66880547
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-methylbenzoic acid
CID 105415380
4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
CID 62120793
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
1-[4-[ethyl(methyl)amino]-3-methylphenyl]ethanone
CID 20641435
2-methyl-2-(N,2,4-trimethylanilino)propan-1-ol
CID 115133229

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid (CID 63983852) is 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid is CCC(C)(C)N(C)c1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid?
The InChIKey is OETUJCOMIHTHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-6-14(3,4)15(5)12-8-7-11(13(16)17)9-10(12)2/h7-9H,6H2,1-5H3,(H,16,17).
What are the key properties of 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid?
3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 63983852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).