4-(4-propylphenyl)aniline

• ChemBase ID: 180366
• Molecular Formular: C15H17N
• Molecular Mass: 211.30218
• Monoisotopic Mass: 211.13609955
• SMILES: c1(ccc(cc1)N)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)N
• InChI: InChI=1S/C15H17N/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h4-11H,2-3,16H2,1H3
• InChIKey: UNHOIPHYTXGJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propylphenyl)aniline
• IUPAC Traditional name: 4-(4-propylphenyl)aniline
• Synonyms: 4-(4-propylphenyl)aniline; 4'-Propylbiphenyl-4-amine

Database IDs

• CAS Number: 60040-12-2
• MDL Number: MFCD12824134
• PubChem SID: 164236276
• PubChem CID: 15508798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1701326
• LogD (pH = 7.4): 4.193794
• Log P: 4.1941037
• Molar Refractivity: 70.1378 cm^3
• Polarizability: 28.043325 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 4.36

Product Information

• Purity: 95%