3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid

C14H21NO4 — CID 2902334

IUPAC3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
SMILESCOc1ccc(C(C)N(C)CCC(=O)O)cc1OC
InChIInChI=1S/C14H21NO4/c1-10(15(2)8-7-14(16)17)11-5-6-12(18-3)13(9-11)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyLJRQQRCRAZDYOZ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.17
Rot. Bonds7

About 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid

3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid (PubChem CID 2902334) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
PubChem CID2902334
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
SMILESCOc1ccc(C(C)N(C)CCC(=O)O)cc1OC
InChIInChI=1S/C14H21NO4/c1-10(15(2)8-7-14(16)17)11-5-6-12(18-3)13(9-11)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyLJRQQRCRAZDYOZ-UHFFFAOYSA-N
XLogP2.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[1-(3,4-dimethoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62682391
3-[cyclopropyl-[1-(4-hydroxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 65059099
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide
CID 1325933
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749604
3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid
CID 97180363
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121
2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
CID 82314353
2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82314338
3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid
CID 84751599

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid (CID 2902334) is 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid is COc1ccc(C(C)N(C)CCC(=O)O)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid?
The InChIKey is LJRQQRCRAZDYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(15(2)8-7-14(16)17)11-5-6-12(18-3)13(9-11)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid?
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 2902334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).