ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate

C14H21NO3 — CID 78936226

IUPACethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C)cc1[C@@H](C)N
InChIInChI=1S/C14H21NO3/c1-5-17-14(16)11(4)18-13-7-6-9(2)8-12(13)10(3)15/h6-8,10-11H,5,15H2,1-4H3/t10-,11?/m1/s1
InChIKeyGFQCRUMCVLTOSL-NFJWQWPMSA-N
MW251.33 g/mol
LogP2.35
Rot. Bonds5

About ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate

ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate (PubChem CID 78936226) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
PubChem CID78936226
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C)cc1[C@@H](C)N
InChIInChI=1S/C14H21NO3/c1-5-17-14(16)11(4)18-13-7-6-9(2)8-12(13)10(3)15/h6-8,10-11H,5,15H2,1-4H3/t10-,11?/m1/s1
InChIKeyGFQCRUMCVLTOSL-NFJWQWPMSA-N
XLogP2.35
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide
CID 63367218
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-butan-2-ylpropanamide
CID 78936570
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-propan-2-ylpropanamide
CID 63367220
(1R)-1-(2-butan-2-yloxy-5-methylphenyl)ethanamine
CID 63367361
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
CID 63326295
2-[2-(1-aminoethyl)-4-methylphenoxy]-N,N-diethylacetamide
CID 43505060
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-ethyl-N-methylacetamide
CID 55188481
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358
2-[2-(1-hydroxyethyl)-4-methylphenoxy]-N-propylpropanamide
CID 43505240
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
CID 78931073
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid
CID 78946999
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-butylacetamide
CID 55190440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate?
The IUPAC name of ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate (CID 78936226) is ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C)cc1[C@@H](C)N.
What is the InChIKey of ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate?
The InChIKey is GFQCRUMCVLTOSL-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-17-14(16)11(4)18-13-7-6-9(2)8-12(13)10(3)15/h6-8,10-11H,5,15H2,1-4H3/t10-,11?/m1/s1.
What are the key properties of ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate?
ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate has a molecular weight of 251.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate is sourced from PubChem (CID 78936226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).