4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid

C14H21NO3 — CID 55143577

IUPAC4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid
SMILESCCNC(CCOc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-4-15-13(14(16)17)5-6-18-12-8-10(2)7-11(3)9-12/h7-9,13,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyOHHHNBOFWXLTPP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds7

About 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid

4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid (PubChem CID 55143577) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid
PubChem CID55143577
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid
SMILESCCNC(CCOc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-4-15-13(14(16)17)5-6-18-12-8-10(2)7-11(3)9-12/h7-9,13,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyOHHHNBOFWXLTPP-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethylphenoxy)-2-(methylamino)butanamide
CID 63040857
4-(3,5-dimethylphenoxy)-2-(ethylamino)butan-1-ol
CID 64802692
4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid
CID 63035655
2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid
CID 63035311
ethyl 2-(ethylamino)-4-(3-methylphenoxy)butanoate
CID 63041210
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 107563565
methyl 2-(ethylamino)-4-(4-methylphenoxy)butanoate
CID 63040222
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
2-(ethylamino)-4-(2-methoxyphenoxy)butanoic acid
CID 63041236
methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate
CID 63033189
methyl 2-amino-4-(3,5-dimethylphenoxy)butanoate
CID 63041209
6-(3,5-dimethylphenoxy)-N-ethylhexan-3-amine
CID 106800724

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid?
The IUPAC name of 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid (CID 55143577) is 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid is CCNC(CCOc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid?
The InChIKey is OHHHNBOFWXLTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-15-13(14(16)17)5-6-18-12-8-10(2)7-11(3)9-12/h7-9,13,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid?
4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid is sourced from PubChem (CID 55143577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).