4-(4-butylphenoxy)-2-(propylamino)butanoic acid

C17H27NO3 — CID 115493138

IUPAC4-(4-butylphenoxy)-2-(propylamino)butanoic acid
SMILESCCCCc1ccc(OCCC(NCCC)C(=O)O)cc1
InChIInChI=1S/C17H27NO3/c1-3-5-6-14-7-9-15(10-8-14)21-13-11-16(17(19)20)18-12-4-2/h7-10,16,18H,3-6,11-13H2,1-2H3,(H,19,20)
InChIKeyGYWRIGBKIKVRAQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.25
Rot. Bonds11

About 4-(4-butylphenoxy)-2-(propylamino)butanoic acid

4-(4-butylphenoxy)-2-(propylamino)butanoic acid (PubChem CID 115493138) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-(4-butylphenoxy)-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-butylphenoxy)-2-(propylamino)butanoic acid
PubChem CID115493138
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-(4-butylphenoxy)-2-(propylamino)butanoic acid
SMILESCCCCc1ccc(OCCC(NCCC)C(=O)O)cc1
InChIInChI=1S/C17H27NO3/c1-3-5-6-14-7-9-15(10-8-14)21-13-11-16(17(19)20)18-12-4-2/h7-10,16,18H,3-6,11-13H2,1-2H3,(H,19,20)
InChIKeyGYWRIGBKIKVRAQ-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
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-[4-(2-methoxyethyl)phenoxy]-2-(propylamino)butanoic acid
CID 63033159
methyl 2-(propylamino)-4-(4-propylphenoxy)butanoate
CID 63034457
4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid
CID 66839987
4-(3-ethoxyphenoxy)-2-(propylamino)butanoic acid
CID 63035319
4-[3-(methoxymethyl)phenoxy]-2-(propylamino)butanoic acid
CID 63985791
4-(4-ethoxyphenoxy)-2-(propylamino)butanamide
CID 63039148
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
4-(2,6-difluorophenoxy)-2-(propylamino)butanoic acid
CID 81269196
4-[4-(2-hydroxyethyl)phenoxy]-2-(propylamino)butan-1-ol
CID 107710142
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
6-(4-butylphenoxy)hexan-2-one
CID 115492852
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenoxy)-2-(propylamino)butanoic acid?
The IUPAC name of 4-(4-butylphenoxy)-2-(propylamino)butanoic acid (CID 115493138) is 4-(4-butylphenoxy)-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(4-butylphenoxy)-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(4-butylphenoxy)-2-(propylamino)butanoic acid is CCCCc1ccc(OCCC(NCCC)C(=O)O)cc1.
What is the InChIKey of 4-(4-butylphenoxy)-2-(propylamino)butanoic acid?
The InChIKey is GYWRIGBKIKVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-5-6-14-7-9-15(10-8-14)21-13-11-16(17(19)20)18-12-4-2/h7-10,16,18H,3-6,11-13H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-butylphenoxy)-2-(propylamino)butanoic acid?
4-(4-butylphenoxy)-2-(propylamino)butanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenoxy)-2-(propylamino)butanoic acid is sourced from PubChem (CID 115493138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).