4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid

C15H23NO4 — CID 63654688

IUPAC4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCOc1ccccc1CO)C(=O)O
InChIInChI=1S/C15H23NO4/c1-3-9-16-15(2,14(18)19)8-10-20-13-7-5-4-6-12(13)11-17/h4-7,16-17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyDXOJAEGYBPDJRQ-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.79
Rot. Bonds9

About 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid

4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid (PubChem CID 63654688) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid
PubChem CID63654688
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCOc1ccccc1CO)C(=O)O
InChIInChI=1S/C15H23NO4/c1-3-9-16-15(2,14(18)19)8-10-20-13-7-5-4-6-12(13)11-17/h4-7,16-17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyDXOJAEGYBPDJRQ-UHFFFAOYSA-N
XLogP1.79
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 60929115
2-[(2-ethoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619758
[2-(3-methoxy-3-methylbutoxy)phenyl]methanol
CID 102975241
2-methyl-2-[2-(2-methylphenoxy)ethylamino]butanoic acid
CID 79789369
4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(methylamino)butan-1-ol
CID 64809091
4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
CID 65248067
2-(ethylamino)-5-[2-(hydroxymethyl)phenoxy]-2-methylpentanenitrile
CID 63654501
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate
CID 63269935
4-[2-(hydroxymethyl)phenoxy]-2-(propylamino)butanamide
CID 63652935
(2-octoxyphenyl)methanol
CID 43128604
2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid
CID 79789400

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid (CID 63654688) is 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid is CCCNC(C)(CCOc1ccccc1CO)C(=O)O.
What is the InChIKey of 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid?
The InChIKey is DXOJAEGYBPDJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-9-16-15(2,14(18)19)8-10-20-13-7-5-4-6-12(13)11-17/h4-7,16-17H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid?
4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 63654688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).