2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid

C15H23NO2 — CID 83969909

IUPAC2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid
SMILESCCN(CC)C(Cc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-16(6-2)14(15(17)18)10-13-8-11(3)7-12(4)9-13/h7-9,14H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyJWOIMZFGTDSJHO-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.64
Rot. Bonds6

About 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid

2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid (PubChem CID 83969909) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid
PubChem CID83969909
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid
SMILESCCN(CC)C(Cc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-16(6-2)14(15(17)18)10-13-8-11(3)7-12(4)9-13/h7-9,14H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyJWOIMZFGTDSJHO-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(diethylamino)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100554282
2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid
CID 100552636
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
CID 100553369
(2R)-2-(diethylamino)-3-(2-methylphenyl)propanoic acid
CID 98822926
3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
CID 133237900
2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 133150265

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid?
The IUPAC name of 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid (CID 83969909) is 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid is CCN(CC)C(Cc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid?
The InChIKey is JWOIMZFGTDSJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-16(6-2)14(15(17)18)10-13-8-11(3)7-12(4)9-13/h7-9,14H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid?
2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 83969909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).