ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate

C13H19NO4 — CID 107706335

IUPACethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate
SMILESCCOC(=O)C(C)NC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C13H19NO4/c1-4-18-13(17)9(3)14-8(2)10-5-11(15)7-12(16)6-10/h5-9,14-16H,4H2,1-3H3
InChIKeyXDYZCZSYZDXEEP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.70
Rot. Bonds5

About ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate

ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate (PubChem CID 107706335) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate
PubChem CID107706335
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate
SMILESCCOC(=O)C(C)NC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C13H19NO4/c1-4-18-13(17)9(3)14-8(2)10-5-11(15)7-12(16)6-10/h5-9,14-16H,4H2,1-3H3
InChIKeyXDYZCZSYZDXEEP-UHFFFAOYSA-N
XLogP1.70
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3,5-dihydroxyphenyl)ethylamino]propanamide
CID 107705454
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate
CID 61498386
ethyl 2-[1-(2-hydroxy-5-methylphenyl)ethylamino]propanoate
CID 54960179
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
ethyl 2-[1-(4-methylphenyl)propylamino]propanoate
CID 54960073
ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propanoate
CID 61498588
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
ethyl 2-[1-(3-bromothiophen-2-yl)ethylamino]propanoate
CID 61498304
ethyl 2-[1-(2,6-difluorophenyl)ethylamino]propanoate
CID 54960329
ethyl 2-[1-(furan-2-yl)ethylamino]propanoate
CID 61498285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate?
The IUPAC name of ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate (CID 107706335) is ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate.
What is the SMILES notation for ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate?
The canonical SMILES for ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate is CCOC(=O)C(C)NC(C)c1cc(O)cc(O)c1.
What is the InChIKey of ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate?
The InChIKey is XDYZCZSYZDXEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-18-13(17)9(3)14-8(2)10-5-11(15)7-12(16)6-10/h5-9,14-16H,4H2,1-3H3.
What are the key properties of ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate?
ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate has a molecular weight of 253.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate is sourced from PubChem (CID 107706335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).