(1S)-1-[4-(2-methylpropoxy)phenyl]ethan-1-amine

• ChemBase ID: 280712
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(ccc(OCC(C)C)cc1)[C@@H](N)C
• Canonical SMILES: CC(COc1ccc(cc1)[C@@H](N)C)C
• InChI: InChI=1S/C12H19NO/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13/h4-7,9-10H,8,13H2,1-3H3/t10-/m0/s1
• InChIKey: BZNMSGYKWGSJBS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(2-methylpropoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[4-(2-methylpropoxy)phenyl]ethanamine
• Synonyms: (1S)-1-(4-isobutoxyphenyl)ethanamine

Database IDs

• MDL Number: MFCD08057525
• PubChem SID: 180666243
• PubChem CID: 25324393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40375382
• LogD (pH = 7.4): 0.35434964
• Log P: 2.6022213
• Molar Refractivity: 59.1576 cm^3
• Polarizability: 23.604927 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%