2-amino-1,1-diphenylheptan-1-ol

• ChemBase ID: 127693
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: OC(c1ccccc1)(c1ccccc1)C(N)CCCCC
• Canonical SMILES: CCCCCC(C(c1ccccc1)(c1ccccc1)O)N
• InChI: InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3
• InChIKey: ZVRZJTRBWTVKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,1-diphenylheptan-1-ol
• IUPAC Traditional name: 2-amino-1,1-diphenylheptan-1-ol
• Synonyms: α-butyl-β-hydroxy-β-phenylamphetamine; α-pentyl-β-hydroxy-β-phenyl-2-phenethylamine; β-phenyl-2-phenylheptanolamine; Hexapradol

Database IDs

• CAS Number: 15599-37-8
• PubChem SID: 162222011
• PubChem CID: 219120
• Chemspider ID: 189933
• Wikipedia Title: Hexapradol

CALCULATED PROPERTIES

• Acid pKa: 12.886941
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2800906
• LogD (pH = 7.4): 2.3350246
• Log P: 4.251005
• Molar Refractivity: 87.9429 cm^3
• Polarizability: 35.021626 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true