2-[1-(dimethylamino)-3-methylbutyl]benzoic acid

C14H21NO2 — CID 22250632

IUPAC2-[1-(dimethylamino)-3-methylbutyl]benzoic acid
SMILESCC(C)CC(c1ccccc1C(=O)O)N(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)9-13(15(3)4)11-7-5-6-8-12(11)14(16)17/h5-8,10,13H,9H2,1-4H3,(H,16,17)
InChIKeyCQGUGGDKPHDYJN-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.03
Rot. Bonds5

About 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid

2-[1-(dimethylamino)-3-methylbutyl]benzoic acid (PubChem CID 22250632) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-3-methylbutyl]benzoic acid
PubChem CID22250632
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[1-(dimethylamino)-3-methylbutyl]benzoic acid
SMILESCC(C)CC(c1ccccc1C(=O)O)N(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)9-13(15(3)4)11-7-5-6-8-12(11)14(16)17/h5-8,10,13H,9H2,1-4H3,(H,16,17)
InChIKeyCQGUGGDKPHDYJN-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-dihydroxy-5-methylhexyl)benzoic acid
CID 175478283
2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160
4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid
CID 116908280
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105
2-[(2-hydroxy-4-methylpentyl)carbamoyl]benzoic acid
CID 107151224
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 60940712
2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
CID 139246752

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid?
The IUPAC name of 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid (CID 22250632) is 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid?
The canonical SMILES for 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid is CC(C)CC(c1ccccc1C(=O)O)N(C)C.
What is the InChIKey of 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid?
The InChIKey is CQGUGGDKPHDYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)9-13(15(3)4)11-7-5-6-8-12(11)14(16)17/h5-8,10,13H,9H2,1-4H3,(H,16,17).
What are the key properties of 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid?
2-[1-(dimethylamino)-3-methylbutyl]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-3-methylbutyl]benzoic acid is sourced from PubChem (CID 22250632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).