2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid

C13H19NO4 — CID 54959912

IUPAC2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
SMILESCOc1ccc(C(C)NC(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-8(14-9(2)13(15)16)10-5-6-11(17-3)12(7-10)18-4/h5-9,14H,1-4H3,(H,15,16)
InChIKeyLYUBGFZHRWGXSB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.83
Rot. Bonds6

About 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid

2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid (PubChem CID 54959912) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
PubChem CID54959912
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
SMILESCOc1ccc(C(C)NC(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-8(14-9(2)13(15)16)10-5-6-11(17-3)12(7-10)18-4/h5-9,14H,1-4H3,(H,15,16)
InChIKeyLYUBGFZHRWGXSB-UHFFFAOYSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid
CID 82344855
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
2-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754348
methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 115353213
2-[1-(3,4-dimethoxyphenyl)ethylamino]-N-prop-2-enylpropanamide
CID 61066639
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82314338
2-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propanamide
CID 82993586
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
2-[1-(3,4,5-trimethoxyphenyl)ethylamino]propanamide
CID 43545300
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid (CID 54959912) is 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid is COc1ccc(C(C)NC(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid?
The InChIKey is LYUBGFZHRWGXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(14-9(2)13(15)16)10-5-6-11(17-3)12(7-10)18-4/h5-9,14H,1-4H3,(H,15,16).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid?
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 54959912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).