4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid

C16H25NO3 — CID 63035655

IUPAC4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid
SMILESCCNC(CCOc1cccc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-5-17-14(15(18)19)9-10-20-13-8-6-7-12(11-13)16(2,3)4/h6-8,11,14,17H,5,9-10H2,1-4H3,(H,18,19)
InChIKeyFDQXGNVAXWRBLY-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.82
Rot. Bonds7

About 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid

4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid (PubChem CID 63035655) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid
PubChem CID63035655
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid
SMILESCCNC(CCOc1cccc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-5-17-14(15(18)19)9-10-20-13-8-6-7-12(11-13)16(2,3)4/h6-8,11,14,17H,5,9-10H2,1-4H3,(H,18,19)
InChIKeyFDQXGNVAXWRBLY-UHFFFAOYSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethoxyphenoxy)-2-(propylamino)butanoic acid
CID 63035319
4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid
CID 55143577
ethyl 2-(ethylamino)-4-(3-methylphenoxy)butanoate
CID 63041210
2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid
CID 63035311
4-[3-(methoxymethyl)phenoxy]-2-(propylamino)butanoic acid
CID 63985791
2-(ethylamino)-4-(2-methoxyphenoxy)butanoic acid
CID 63041236
(2S)-4-(3-tert-butylphenoxy)butan-2-amine
CID 39245152
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
6-(3-tert-butylphenoxy)hexan-3-ol
CID 106802689
4-(3-fluorophenoxy)-2-(methylamino)butanoic acid
CID 63040093
2-(3-tert-butylphenoxy)ethyl acetate
CID 20619578
2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid
CID 43631975

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid?
The IUPAC name of 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid (CID 63035655) is 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid.
What is the SMILES notation for 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid?
The canonical SMILES for 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid is CCNC(CCOc1cccc(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid?
The InChIKey is FDQXGNVAXWRBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-17-14(15(18)19)9-10-20-13-8-6-7-12(11-13)16(2,3)4/h6-8,11,14,17H,5,9-10H2,1-4H3,(H,18,19).
What are the key properties of 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid?
4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid is sourced from PubChem (CID 63035655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).