3-(diethylamino)-3-(3-methylphenyl)propanoic acid

C14H21NO2 — CID 64526213

IUPAC3-(diethylamino)-3-(3-methylphenyl)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-4-15(5-2)13(10-14(16)17)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyDHMLYBLKMYAPNG-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.85
Rot. Bonds6

About 3-(diethylamino)-3-(3-methylphenyl)propanoic acid

3-(diethylamino)-3-(3-methylphenyl)propanoic acid (PubChem CID 64526213) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(diethylamino)-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-3-(3-methylphenyl)propanoic acid
PubChem CID64526213
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(diethylamino)-3-(3-methylphenyl)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-4-15(5-2)13(10-14(16)17)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyDHMLYBLKMYAPNG-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107105235
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
3-[ethyl(2-methylpropyl)amino]-3-phenylpropanoic acid
CID 63067218
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23882208
3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid
CID 63074344
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
CID 63074046
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
CID 42073733

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-(diethylamino)-3-(3-methylphenyl)propanoic acid (CID 64526213) is 3-(diethylamino)-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(diethylamino)-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-(diethylamino)-3-(3-methylphenyl)propanoic acid is CCN(CC)C(CC(=O)O)c1cccc(C)c1.
What is the InChIKey of 3-(diethylamino)-3-(3-methylphenyl)propanoic acid?
The InChIKey is DHMLYBLKMYAPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-15(5-2)13(10-14(16)17)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 3-(diethylamino)-3-(3-methylphenyl)propanoic acid?
3-(diethylamino)-3-(3-methylphenyl)propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 64526213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).