[4-(2-methylpropyl)phenyl](thiophen-2-yl)methanamine

• ChemBase ID: 249874
• Molecular Formular: C15H19NS
• Molecular Mass: 245.38306
• Monoisotopic Mass: 245.12382061
• SMILES: c1(sccc1)C(c1ccc(cc1)CC(C)C)N
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1cccs1)N)C
• InChI: InChI=1S/C15H19NS/c1-11(2)10-12-5-7-13(8-6-12)15(16)14-4-3-9-17-14/h3-9,11,15H,10,16H2,1-2H3
• InChIKey: QDEDRANLVGQQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylpropyl)phenyl](thiophen-2-yl)methanamine
• IUPAC Traditional name: [4-(2-methylpropyl)phenyl](thiophen-2-yl)methanamine
• Synonyms: (4-isobutylphenyl)(thien-2-yl)methylamine

Database IDs

• MDL Number: MFCD07322787
• PubChem SID: 164305784
• PubChem CID: 4962761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7463562
• LogD (pH = 7.4): 3.3144271
• Log P: 4.4857135
• Molar Refractivity: 74.4959 cm^3
• Polarizability: 29.254917 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 30°C
• Hydrophobicity(logP): 4.044

Product Information

• Purity: 95%