methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate

C13H19NO3 — CID 78955036

IUPACmethyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(C)cc1[C@H](C)N
InChIInChI=1S/C13H19NO3/c1-9-4-5-12(11(8-9)10(2)14)17-7-6-13(15)16-3/h4-5,8,10H,6-7,14H2,1-3H3/t10-/m0/s1
InChIKeyQCHOEDDRZFRUFY-JTQLQIEISA-N
MW237.30 g/mol
LogP1.96
Rot. Bonds5

About methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate

methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate (PubChem CID 78955036) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate
PubChem CID78955036
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(C)cc1[C@H](C)N
InChIInChI=1S/C13H19NO3/c1-9-4-5-12(11(8-9)10(2)14)17-7-6-13(15)16-3/h4-5,8,10H,6-7,14H2,1-3H3/t10-/m0/s1
InChIKeyQCHOEDDRZFRUFY-JTQLQIEISA-N
XLogP1.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
CID 78933644
1-[5-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471489
(1S)-1-[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 78936500
6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
CID 107702679
1-[5-methyl-2-(3-methylbutoxy)phenyl]ethanamine
CID 43504992
methyl 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 63949714
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-(2-methoxyethyl)acetamide
CID 78936347
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 63367325
(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine
CID 81106656
1-[2-(methoxymethoxy)-5-methylphenyl]ethanamine
CID 65365858
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-ethyl-N-methylacetamide
CID 55188481

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate?
The IUPAC name of methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate (CID 78955036) is methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate?
The canonical SMILES for methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate is COC(=O)CCOc1ccc(C)cc1[C@H](C)N.
What is the InChIKey of methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate?
The InChIKey is QCHOEDDRZFRUFY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-4-5-12(11(8-9)10(2)14)17-7-6-13(15)16-3/h4-5,8,10H,6-7,14H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate?
methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate has a molecular weight of 237.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate is sourced from PubChem (CID 78955036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).