4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C17H27NO3 — CID 64707593

IUPAC4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCc1cccc(OC(C)CC(C)(NC(C)C)C(=O)O)c1
InChIInChI=1S/C17H27NO3/c1-6-14-8-7-9-15(10-14)21-13(4)11-17(5,16(19)20)18-12(2)3/h7-10,12-13,18H,6,11H2,1-5H3,(H,19,20)
InChIKeyXRJUCFVJLFQJMP-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.25
Rot. Bonds8

About 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid

4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64707593) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64707593
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCc1cccc(OC(C)CC(C)(NC(C)C)C(=O)O)c1
InChIInChI=1S/C17H27NO3/c1-6-14-8-7-9-15(10-14)21-13(4)11-17(5,16(19)20)18-12(2)3/h7-10,12-13,18H,6,11H2,1-5H3,(H,19,20)
InChIKeyXRJUCFVJLFQJMP-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethylphenoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 64706563
2-(ethylamino)-4-(3-ethylphenoxy)-2-methylpentanoic acid
CID 64707386
4-(3-ethylphenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64706561
4-(3-ethoxyphenoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 64718695
4-[3-(dimethylamino)phenoxy]-2-methyl-2-(methylamino)pentanoic acid
CID 64708993
4-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64718485
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid
CID 64721796
4-[3-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)pentanamide
CID 64707747
3-(3-ethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 114999658
1-(3-ethylphenoxy)ethanol
CID 66709778
methyl 2-(ethylamino)-2-methyl-4-phenoxypentanoate
CID 64706852

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 64707593) is 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid is CCc1cccc(OC(C)CC(C)(NC(C)C)C(=O)O)c1.
What is the InChIKey of 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is XRJUCFVJLFQJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-14-8-7-9-15(10-14)21-13(4)11-17(5,16(19)20)18-12(2)3/h7-10,12-13,18H,6,11H2,1-5H3,(H,19,20).
What are the key properties of 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64707593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).