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

• ChemBase ID: 250148
• Molecular Formular: C15H19NS
• Molecular Mass: 245.38306
• Monoisotopic Mass: 245.12382061
• SMILES: c1(sccc1)C(c1ccc(cc1)C(CC)C)N
• Canonical SMILES: CCC(c1ccc(cc1)C(c1cccs1)N)C
• InChI: InChI=1S/C15H19NS/c1-3-11(2)12-6-8-13(9-7-12)15(16)14-5-4-10-17-14/h4-11,15H,3,16H2,1-2H3
• InChIKey: VBDAKYDKBDGKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butan-2-yl)phenyl](thiophen-2-yl)methanamine
• IUPAC Traditional name: [4-(sec-butyl)phenyl](thiophen-2-yl)methanamine
• Synonyms: (4-sec-butylphenyl)(thien-2-yl)methylamine

Database IDs

• MDL Number: MFCD07339527
• PubChem SID: 164306058
• PubChem CID: 16226717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7478276
• LogD (pH = 7.4): 3.3171802
• Log P: 4.4857135
• Molar Refractivity: 74.4959 cm^3
• Polarizability: 29.254227 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.044

Product Information

• Purity: 95%