(1S)-1-[4-(azepan-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 280723
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1(c2ccc(cc2)[C@@H](O)C)CCCCCC1
• Canonical SMILES: C[C@@H](c1ccc(cc1)N1CCCCCC1)O
• InChI: InChI=1S/C14H21NO/c1-12(16)13-6-8-14(9-7-13)15-10-4-2-3-5-11-15/h6-9,12,16H,2-5,10-11H2,1H3/t12-/m0/s1
• InChIKey: ZHXXYKCOAAVASV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(azepan-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[4-(azepan-1-yl)phenyl]ethanol
• Synonyms: (1S)-1-(4-azepan-1-ylphenyl)ethanol

Database IDs

• MDL Number: MFCD09863761
• PubChem SID: 180666254
• PubChem CID: 25324409

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.5782585
• LogD (pH = 7.4): 3.0157022
• Log P: 3.0254498
• Molar Refractivity: 68.4643 cm^3
• Polarizability: 26.09888 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.913166
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%