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

C14H21NO2 — CID 62122006

IUPAC4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)CC(C)(C)C
InChIInChI=1S/C14H21NO2/c1-10-8-11(13(16)17)6-7-12(10)15(5)9-14(2,3)4/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyWWQOWAHKUSWWIQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.18
Rot. Bonds3

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

4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid (PubChem CID 62122006) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
PubChem CID62122006
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)CC(C)(C)C
InChIInChI=1S/C14H21NO2/c1-10-8-11(13(16)17)6-7-12(10)15(5)9-14(2,3)4/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyWWQOWAHKUSWWIQ-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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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid (CID 62122006) is 4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(C)CC(C)(C)C.
What is the InChIKey of 4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid?
The InChIKey is WWQOWAHKUSWWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-8-11(13(16)17)6-7-12(10)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]-3-methylbenzoic acid?
4-[2,2-dimethylpropyl(methyl)amino]-3-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]-3-methylbenzoic acid is sourced from PubChem (CID 62122006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).