3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid

C15H23NO4 — CID 82216140

IUPAC3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid
SMILESCCCOc1ccc(C(O)CN(C)CCC(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-3-10-20-13-6-4-12(5-7-13)14(17)11-16(2)9-8-15(18)19/h4-7,14,17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyLLPZIGYHXZEENP-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.92
Rot. Bonds9

About 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid

3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid (PubChem CID 82216140) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid
PubChem CID82216140
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid
SMILESCCCOc1ccc(C(O)CN(C)CCC(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-3-10-20-13-6-4-12(5-7-13)14(17)11-16(2)9-8-15(18)19/h4-7,14,17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyLLPZIGYHXZEENP-UHFFFAOYSA-N
XLogP1.92
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
4-chloro-4-(4-propoxyphenyl)butanoic acid
CID 103440270
5-hydroxy-4-(methylamino)-5-(4-propoxyphenyl)pentanoic acid
CID 82348478
(1S)-2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-phenylethanol
CID 2106515
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
2-(methylamino)-1-(4-propoxyphenyl)ethanol
CID 62772547
2-[butyl(methyl)amino]-1-(4-methoxyphenyl)ethanol
CID 54944684
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-chloro-1-(4-propoxyphenyl)ethanol
CID 83001734
(2R)-2-[[(3R)-3-hydroxy-3-(4-propoxyphenyl)propyl]amino]propanoic acid
CID 40643732
2-[[1-hydroxy-1-(4-propoxyphenyl)propan-2-yl]amino]acetic acid
CID 82314103
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid (CID 82216140) is 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid is CCCOc1ccc(C(O)CN(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid?
The InChIKey is LLPZIGYHXZEENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-10-20-13-6-4-12(5-7-13)14(17)11-16(2)9-8-15(18)19/h4-7,14,17H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid?
3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82216140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).