3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid

C13H19NO3 — CID 79628999

IUPAC3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(N)c1cccc(OCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(14)10-5-4-6-11(7-10)17-8-13(2,3)12(15)16/h4-7,9H,8,14H2,1-3H3,(H,15,16)
InChIKeyZSOITEATMMMPRH-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.20
Rot. Bonds5

About 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid

3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79628999) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID79628999
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(N)c1cccc(OCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(14)10-5-4-6-11(7-10)17-8-13(2,3)12(15)16/h4-7,9H,8,14H2,1-3H3,(H,15,16)
InChIKeyZSOITEATMMMPRH-UHFFFAOYSA-N
XLogP2.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
CID 79623207
3-[3-(1-aminoethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900607
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112587902
(1R)-1-[3-(2-tert-butylsulfonylethoxy)phenyl]ethanamine
CID 106722297
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
1-[3-(3,3-dimethylbutan-2-yloxy)phenyl]ethanamine
CID 117052163
N-[3-[3-(1-aminoethyl)phenoxy]propyl]acetamide
CID 20567171
3-[3-[(1R)-1-aminoethyl]phenoxy]-N-propan-2-ylpropanamide
CID 55190813
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid (CID 79628999) is 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid is CC(N)c1cccc(OCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is ZSOITEATMMMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(14)10-5-4-6-11(7-10)17-8-13(2,3)12(15)16/h4-7,9H,8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid?
3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79628999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).