4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid

C15H23NO2 — CID 62120440

IUPAC4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-10-9-12(14(17)18)7-8-13(10)16(6)11(2)15(3,4)5/h7-9,11H,1-6H3,(H,17,18)
InChIKeyFPSPJNKXKITLTO-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.56
Rot. Bonds3

About 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid

4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid (PubChem CID 62120440) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
PubChem CID62120440
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-10-9-12(14(17)18)7-8-13(10)16(6)11(2)15(3,4)5/h7-9,11H,1-6H3,(H,17,18)
InChIKeyFPSPJNKXKITLTO-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 55008650
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
3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
CID 63983852
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573
4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 55222858
4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzamide
CID 63356484
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 83207069
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]-N-ethylbenzamide
CID 83000269

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid (CID 62120440) is 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(C)C(C)C(C)(C)C.
What is the InChIKey of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid?
The InChIKey is FPSPJNKXKITLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-9-12(14(17)18)7-8-13(10)16(6)11(2)15(3,4)5/h7-9,11H,1-6H3,(H,17,18).
What are the key properties of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid?
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 62120440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).