4-(2,2-dimethylbutylamino)-3-methylbenzoic acid

C14H21NO2 — CID 103462028

IUPAC4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
SMILESCCC(C)(C)CNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-5-14(3,4)9-15-12-7-6-11(13(16)17)8-10(12)2/h6-8,15H,5,9H2,1-4H3,(H,16,17)
InChIKeyXAQCKLGNBQIOKR-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.54
Rot. Bonds5

About 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid

4-(2,2-dimethylbutylamino)-3-methylbenzoic acid (PubChem CID 103462028) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
PubChem CID103462028
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
SMILESCCC(C)(C)CNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-5-14(3,4)9-15-12-7-6-11(13(16)17)8-10(12)2/h6-8,15H,5,9H2,1-4H3,(H,16,17)
InChIKeyXAQCKLGNBQIOKR-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid
CID 81412383
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105331

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid (CID 103462028) is 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid is CCC(C)(C)CNc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid?
The InChIKey is XAQCKLGNBQIOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-14(3,4)9-15-12-7-6-11(13(16)17)8-10(12)2/h6-8,15H,5,9H2,1-4H3,(H,16,17).
What are the key properties of 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid?
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutylamino)-3-methylbenzoic acid is sourced from PubChem (CID 103462028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).