2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid

C14H21NO3 — CID 79680211

IUPAC2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid
SMILESCc1ccc(OCC(C)(C)N(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-10-6-7-12(11(8-10)13(16)17)18-9-14(2,3)15(4)5/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyPYCVSJZTGYUPOZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.41
Rot. Bonds5

About 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid

2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid (PubChem CID 79680211) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid
PubChem CID79680211
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid
SMILESCc1ccc(OCC(C)(C)N(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-10-6-7-12(11(8-10)13(16)17)18-9-14(2,3)15(4)5/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyPYCVSJZTGYUPOZ-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-methylbenzoic acid
CID 61488849
2-(2-fluoroethoxy)-5-methylbenzoic acid
CID 51357094
2-[2-(dipropylamino)-2-oxoethoxy]-5-methylbenzoic acid
CID 61379859
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706
5-methyl-2-nonoxybenzoic acid
CID 63463067
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
CID 61379862
1-[2-(aminomethyl)-5-methylphenoxy]-N,N,2-trimethylpropan-2-amine
CID 79680205
2-aminooxy-5-methylbenzoic acid
CID 154678313
2-but-3-ynoxy-5-methylbenzoic acid
CID 61379839
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311
1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone
CID 114493917

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid (CID 79680211) is 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid is Cc1ccc(OCC(C)(C)N(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid?
The InChIKey is PYCVSJZTGYUPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-6-7-12(11(8-10)13(16)17)18-9-14(2,3)15(4)5/h6-8H,9H2,1-5H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid?
2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid is sourced from PubChem (CID 79680211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).