(1S)-1-(4-propoxyphenyl)ethan-1-amine

• ChemBase ID: 280718
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(ccc(cc1)OCCC)[C@@H](N)C
• Canonical SMILES: CCCOc1ccc(cc1)[C@@H](N)C
• InChI: InChI=1S/C11H17NO/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h4-7,9H,3,8,12H2,1-2H3/t9-/m0/s1
• InChIKey: CGMYQZSDLTVWPQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-propoxyphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-propoxyphenyl)ethanamine
• Synonyms: (1S)-1-(4-propoxyphenyl)ethanamine

Database IDs

• MDL Number: MFCD08057379
• PubChem SID: 180666249
• PubChem CID: 25324407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7687329
• LogD (pH = 7.4): -0.010709396
• Log P: 2.2372484
• Molar Refractivity: 54.686 cm^3
• Polarizability: 21.758537 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%