3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid

C16H25NO3 — CID 82329434

IUPAC3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
SMILESCCCCN(CCOc1ccc(C)cc1)CCC(=O)O
InChIInChI=1S/C16H25NO3/c1-3-4-10-17(11-9-16(18)19)12-13-20-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,18,19)
InChIKeyHWPKJNCAENYQMW-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.95
Rot. Bonds10

About 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid

3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid (PubChem CID 82329434) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
PubChem CID82329434
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
SMILESCCCCN(CCOc1ccc(C)cc1)CCC(=O)O
InChIInChI=1S/C16H25NO3/c1-3-4-10-17(11-9-16(18)19)12-13-20-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,18,19)
InChIKeyHWPKJNCAENYQMW-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid
CID 82329411
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751828
N-[2-(4-methylphenoxy)ethyl]-N-propylpropan-1-amine
CID 5261957
methyl 3-[2-methoxyethyl-[2-(4-methylphenoxy)ethyl]amino]propanoate
CID 78958910
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325601
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetic acid
CID 43386105

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid (CID 82329434) is 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid is CCCCN(CCOc1ccc(C)cc1)CCC(=O)O.
What is the InChIKey of 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid?
The InChIKey is HWPKJNCAENYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-4-10-17(11-9-16(18)19)12-13-20-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,18,19).
What are the key properties of 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid?
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 82329434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).