3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid

C14H21NO3 — CID 79630091

IUPAC3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
SMILESCc1ccc(OCC(C)(C)C(=O)O)c([C@H](C)N)c1
InChIInChI=1S/C14H21NO3/c1-9-5-6-12(11(7-9)10(2)15)18-8-14(3,4)13(16)17/h5-7,10H,8,15H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyCYERVOVPKNRFFT-JTQLQIEISA-N
MW251.33 g/mol
LogP2.50
Rot. Bonds5

About 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid

3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79630091) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
PubChem CID79630091
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
SMILESCc1ccc(OCC(C)(C)C(=O)O)c([C@H](C)N)c1
InChIInChI=1S/C14H21NO3/c1-9-5-6-12(11(7-9)10(2)15)18-8-14(3,4)13(16)17/h5-7,10H,8,15H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyCYERVOVPKNRFFT-JTQLQIEISA-N
XLogP2.50
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79629896
3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 79629205
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid
CID 79630191
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
2-[2-(1-aminoethyl)-4-methylphenoxy]-N,N-diethylacetamide
CID 43505060
1-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60889792
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-ethyl-N-methylacetamide
CID 55188481
methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78955036
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297696
3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624025

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid (CID 79630091) is 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid is Cc1ccc(OCC(C)(C)C(=O)O)c([C@H](C)N)c1.
What is the InChIKey of 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is CYERVOVPKNRFFT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-5-6-12(11(7-9)10(2)15)18-8-14(3,4)13(16)17/h5-7,10H,8,15H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid?
3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79630091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).