3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid

C15H23NO2 — CID 117376875

IUPAC3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
SMILESCCN(CC)c1cccc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-5-16(6-2)13-9-7-8-12(10-13)11-15(3,4)14(17)18/h7-10H,5-6,11H2,1-4H3,(H,17,18)
InChIKeyCRPYXRZPAZTZPU-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.19
Rot. Bonds6

About 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid

3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117376875) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117376875
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
SMILESCCN(CC)c1cccc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-5-16(6-2)13-9-7-8-12(10-13)11-15(3,4)14(17)18/h7-10H,5-6,11H2,1-4H3,(H,17,18)
InChIKeyCRPYXRZPAZTZPU-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid
CID 117379207
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid
CID 79624524
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107885
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
3-(2-aminoethyl)-N,N-diethylaniline
CID 82402430
[3-(diethylamino)phenyl]methanesulfonyl chloride
CID 117409254
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 117107914
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid (CID 117376875) is 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid is CCN(CC)c1cccc(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is CRPYXRZPAZTZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-16(6-2)13-9-7-8-12(10-13)11-15(3,4)14(17)18/h7-10H,5-6,11H2,1-4H3,(H,17,18).
What are the key properties of 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid?
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117376875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).