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

C14H21NO3 — CID 82216029

IUPAC3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
SMILESCc1ccc(C(O)CN(C)CCC(=O)O)c(C)c1
InChIInChI=1S/C14H21NO3/c1-10-4-5-12(11(2)8-10)13(16)9-15(3)7-6-14(17)18/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyMMYRJGDMNPKMDE-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.74
Rot. Bonds6

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

3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid (PubChem CID 82216029) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
PubChem CID82216029
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
SMILESCc1ccc(C(O)CN(C)CCC(=O)O)c(C)c1
InChIInChI=1S/C14H21NO3/c1-10-4-5-12(11(2)8-10)13(16)9-15(3)7-6-14(17)18/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyMMYRJGDMNPKMDE-UHFFFAOYSA-N
XLogP1.74
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]butan-2-ol
CID 111476844
3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid
CID 82216917
3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216782
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
3-[butyl(methyl)amino]-1-(2,4-dimethylphenyl)propan-1-ol
CID 82074631
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
2-(2,4-dimethylphenyl)-2-hydroxy-N,N-dimethylacetamide
CID 82126531
3-[[2-(furan-2-yl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216587
2-amino-1-(2,4-dimethylphenyl)ethanol;hydrochloride
CID 137346924
5-(2,4-dimethylphenyl)-N-ethyl-5-hydroxypentanamide
CID 112510395
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetic acid
CID 54895272
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid (CID 82216029) is 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid is Cc1ccc(C(O)CN(C)CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The InChIKey is MMYRJGDMNPKMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-4-5-12(11(2)8-10)13(16)9-15(3)7-6-14(17)18/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82216029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).