3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid

C14H21NO4 — CID 82216131

IUPAC3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
SMILESCCOc1ccc(C(O)CN(C)CCC(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-3-19-12-6-4-11(5-7-12)13(16)10-15(2)9-8-14(17)18/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyKZGWUJPDAVWJKW-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.53
Rot. Bonds8

About 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid

3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid (PubChem CID 82216131) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
PubChem CID82216131
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
SMILESCCOc1ccc(C(O)CN(C)CCC(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-3-19-12-6-4-11(5-7-12)13(16)10-15(2)9-8-14(17)18/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyKZGWUJPDAVWJKW-UHFFFAOYSA-N
XLogP1.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid
CID 82216140
3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 82345083
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216782
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid
CID 84757987
2-[butyl(methyl)amino]-1-(4-methoxyphenyl)ethanol
CID 54944684
3-[(2-hydroxy-2-pyridin-3-ylethyl)-methylamino]propanoic acid
CID 82216497
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
CID 82314024
2-[[2-chloro-2-(4-ethoxyphenyl)ethyl]-methylamino]ethanol
CID 82214847
4-[(4-ethoxyphenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 115123071

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid (CID 82216131) is 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid is CCOc1ccc(C(O)CN(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The InChIKey is KZGWUJPDAVWJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-19-12-6-4-11(5-7-12)13(16)10-15(2)9-8-14(17)18/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82216131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).