4-(4-methylphenyl)-3-(pentylamino)butanoic acid

C16H25NO2 — CID 82350428

IUPAC4-(4-methylphenyl)-3-(pentylamino)butanoic acid
SMILESCCCCCNC(CC(=O)O)Cc1ccc(C)cc1
InChIInChI=1S/C16H25NO2/c1-3-4-5-10-17-15(12-16(18)19)11-14-8-6-13(2)7-9-14/h6-9,15,17H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyUNRNNRGANIYQJR-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.16
Rot. Bonds9

About 4-(4-methylphenyl)-3-(pentylamino)butanoic acid

4-(4-methylphenyl)-3-(pentylamino)butanoic acid (PubChem CID 82350428) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(pentylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(pentylamino)butanoic acid
PubChem CID82350428
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(4-methylphenyl)-3-(pentylamino)butanoic acid
SMILESCCCCCNC(CC(=O)O)Cc1ccc(C)cc1
InChIInChI=1S/C16H25NO2/c1-3-4-5-10-17-15(12-16(18)19)11-14-8-6-13(2)7-9-14/h6-9,15,17H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyUNRNNRGANIYQJR-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-methylphenyl)-3-(pentylamino)butanoic 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-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid
CID 82350440
4-(2,3-dihydro-1H-inden-5-yl)-3-(pentylamino)butanoic acid
CID 82350813
4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82350432
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
3-(diphosphanylamino)-4-(4-methylphenyl)butanoic acid
CID 90337933
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
2-(heptylamino)-3-phenylpropan-1-ol
CID 63260589
methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
ethyl 3-(ethylamino)-4-(4-methylphenyl)butanoate
CID 82351703
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-(pentylamino)butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-3-(pentylamino)butanoic acid (CID 82350428) is 4-(4-methylphenyl)-3-(pentylamino)butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-3-(pentylamino)butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-3-(pentylamino)butanoic acid is CCCCCNC(CC(=O)O)Cc1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(pentylamino)butanoic acid?
The InChIKey is UNRNNRGANIYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-4-5-10-17-15(12-16(18)19)11-14-8-6-13(2)7-9-14/h6-9,15,17H,3-5,10-12H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-methylphenyl)-3-(pentylamino)butanoic acid?
4-(4-methylphenyl)-3-(pentylamino)butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(pentylamino)butanoic acid is sourced from PubChem (CID 82350428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).