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

• ChemBase ID: 250149
• Molecular Formular: C14H17NS
• Molecular Mass: 231.35648
• Monoisotopic Mass: 231.10817055
• SMILES: c1(sccc1)C(c1ccc(cc1)C(C)C)N
• Canonical SMILES: CC(c1ccc(cc1)C(c1cccs1)N)C
• InChI: InChI=1S/C14H17NS/c1-10(2)11-5-7-12(8-6-11)14(15)13-4-3-9-16-13/h3-10,14H,15H2,1-2H3
• InChIKey: MQCDKKPPNBPSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339528
• PubChem SID: 164306059
• PubChem CID: 16226718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3027182
• LogD (pH = 7.4): 2.8716006
• Log P: 4.041145
• Molar Refractivity: 69.8949 cm^3
• Polarizability: 27.408167 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 3.515

Product Information

• Purity: 95%