(4-butylphenyl)(thiophen-2-yl)methanamine

• ChemBase ID: 250025
• Molecular Formular: C15H19NS
• Molecular Mass: 245.38306
• Monoisotopic Mass: 245.12382061
• SMILES: c1(sccc1)C(c1ccc(cc1)CCCC)N
• Canonical SMILES: CCCCc1ccc(cc1)C(c1cccs1)N
• InChI: InChI=1S/C15H19NS/c1-2-3-5-12-7-9-13(10-8-12)15(16)14-6-4-11-17-14/h4,6-11,15H,2-3,5,16H2,1H3
• InChIKey: IGBPAJWKBSRXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butylphenyl)(thiophen-2-yl)methanamine
• IUPAC Traditional name: (4-butylphenyl)(thiophen-2-yl)methanamine
• Synonyms: (4-butylphenyl)(thien-2-yl)methylamine

Database IDs

• MDL Number: MFCD07339046
• PubChem SID: 164305935
• PubChem CID: 4962878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9034203
• LogD (pH = 7.4): 3.4710662
• Log P: 4.6432633
• Molar Refractivity: 74.5483 cm^3
• Polarizability: 29.255077 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.174

Product Information

• Purity: 95%