4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid

C17H27NO3 — CID 67680674

IUPAC4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid
SMILESCCCCC(Cc1cc(N(C)C)ccc1C(=O)O)OCC
InChIInChI=1S/C17H27NO3/c1-5-7-8-15(21-6-2)12-13-11-14(18(3)4)9-10-16(13)17(19)20/h9-11,15H,5-8,12H2,1-4H3,(H,19,20)
InChIKeyHQDSBQYABQYRHR-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.59
Rot. Bonds9

About 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid

4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid (PubChem CID 67680674) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid
PubChem CID67680674
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid
SMILESCCCCC(Cc1cc(N(C)C)ccc1C(=O)O)OCC
InChIInChI=1S/C17H27NO3/c1-5-7-8-15(21-6-2)12-13-11-14(18(3)4)9-10-16(13)17(19)20/h9-11,15H,5-8,12H2,1-4H3,(H,19,20)
InChIKeyHQDSBQYABQYRHR-UHFFFAOYSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylhexyl 4-(dimethylamino)-2-ethylbenzoate
CID 68919735
4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid
CID 23190372
3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid
CID 121375623
5-(dimethylamino)-2-(pentanoylamino)benzoic acid
CID 50782826
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
4-(diethylamino)-2-(3-methylbutyl)benzoic acid
CID 18401314
5-ethoxynonane
CID 91187482
ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
CID 101165855
5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139909233
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
2-tetradecan-5-yloxybenzoic acid
CID 54162173
2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
CID 67897666

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid?
The IUPAC name of 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid (CID 67680674) is 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid is CCCCC(Cc1cc(N(C)C)ccc1C(=O)O)OCC.
What is the InChIKey of 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid?
The InChIKey is HQDSBQYABQYRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-7-8-15(21-6-2)12-13-11-14(18(3)4)9-10-16(13)17(19)20/h9-11,15H,5-8,12H2,1-4H3,(H,19,20).
What are the key properties of 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid?
4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(2-ethoxyhexyl)benzoic acid is sourced from PubChem (CID 67680674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).