2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid

C16H25NO3 — CID 84752439

IUPAC2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid
SMILESCCOc1ccc(CC(C)(C(=O)O)N(CC)CC)cc1
InChIInChI=1S/C16H25NO3/c1-5-17(6-2)16(4,15(18)19)12-13-8-10-14(11-9-13)20-7-3/h8-11H,5-7,12H2,1-4H3,(H,18,19)
InChIKeySELTWPHVGPCZDD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.81
Rot. Bonds8

About 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid

2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid (PubChem CID 84752439) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid
PubChem CID84752439
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid
SMILESCCOc1ccc(CC(C)(C(=O)O)N(CC)CC)cc1
InChIInChI=1S/C16H25NO3/c1-5-17(6-2)16(4,15(18)19)12-13-8-10-14(11-9-13)20-7-3/h8-11H,5-7,12H2,1-4H3,(H,18,19)
InChIKeySELTWPHVGPCZDD-UHFFFAOYSA-N
XLogP2.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylamino)-2-methyl-3-thiophen-3-ylpropanoic acid
CID 84752460
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874
3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid
CID 142845118
2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261354
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
2-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467461
1-(4-ethoxyphenyl)-N,2-dimethylpropan-2-amine
CID 94681273
2-ethoxy-2-(4-ethoxyphenyl)propanoic acid
CID 114990539
1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene
CID 142249658
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid (CID 84752439) is 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid is CCOc1ccc(CC(C)(C(=O)O)N(CC)CC)cc1.
What is the InChIKey of 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is SELTWPHVGPCZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-17(6-2)16(4,15(18)19)12-13-8-10-14(11-9-13)20-7-3/h8-11H,5-7,12H2,1-4H3,(H,18,19).
What are the key properties of 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid?
2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84752439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).