4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid

C14H21NO2 — CID 55038670

IUPAC4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
SMILESCc1cc(N(C)CC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C14H21NO2/c1-10-8-11(6-7-12(10)13(16)17)15(5)9-14(2,3)4/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyBKNGCBHBSVXMNB-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.18
Rot. Bonds3

About 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid

4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid (PubChem CID 55038670) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
PubChem CID55038670
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
SMILESCc1cc(N(C)CC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C14H21NO2/c1-10-8-11(6-7-12(10)13(16)17)15(5)9-14(2,3)4/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyBKNGCBHBSVXMNB-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 79850557
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
CID 81056950
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
2-methyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 62135454
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
1-[2-amino-5-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanone
CID 113433012
4-N-(2,2-dimethylpropyl)-4-N-methylbenzene-1,2,4-triamine
CID 106750670
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid (CID 55038670) is 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid is Cc1cc(N(C)CC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid?
The InChIKey is BKNGCBHBSVXMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-8-11(6-7-12(10)13(16)17)15(5)9-14(2,3)4/h6-8H,9H2,1-5H3,(H,16,17).
What are the key properties of 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid?
4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 55038670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).