2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid

C13H19NO3 — CID 112518212

IUPAC2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
SMILESCNCCC(Oc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-4-5-11(8-10(9)2)17-12(13(15)16)6-7-14-3/h4-5,8,12,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyFCBHEQPYKLUEBV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.74
Rot. Bonds6

About 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid

2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid (PubChem CID 112518212) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
PubChem CID112518212
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
SMILESCNCCC(Oc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-4-5-11(8-10(9)2)17-12(13(15)16)6-7-14-3/h4-5,8,12,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyFCBHEQPYKLUEBV-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylamino)-2-(3-methylphenoxy)butanoic acid
CID 112517898
4-(methylamino)-2-naphthalen-2-yloxybutanoic acid
CID 112519133
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112518821
2-(2,3-dihydro-1H-inden-5-yloxy)-4-(methylamino)butanoic acid
CID 112518654
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
2-(3-fluoro-4-methylphenoxy)pentanoic acid
CID 107168408
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
2-(3,4-dimethylphenoxy)-N-ethylbutanamide
CID 43916377

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid?
The IUPAC name of 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid (CID 112518212) is 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid is CNCCC(Oc1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid?
The InChIKey is FCBHEQPYKLUEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-4-5-11(8-10(9)2)17-12(13(15)16)6-7-14-3/h4-5,8,12,14H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid?
2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid has a molecular weight of 237.30 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 2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid is sourced from PubChem (CID 112518212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).