1-[4-(pentyloxy)phenyl]-3-[(propan-2-yl)amino]propan-1-one hydrochloride

• ChemBase ID: 182385
• Molecular Formular: C17H28ClNO2
• Molecular Mass: 313.86272
• Monoisotopic Mass: 313.18085682
• SMILES: C(=O)(c1ccc(cc1)OCCCCC)CCNC(C)C.Cl
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)CCNC(C)C.Cl
• InChI: InChI=1S/C17H27NO2.ClH/c1-4-5-6-13-20-16-9-7-15(8-10-16)17(19)11-12-18-14(2)3;/h7-10,14,18H,4-6,11-13H2,1-3H3;1H
• InChIKey: PCWXHCXNKKTQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pentyloxy)phenyl]-3-[(propan-2-yl)amino]propan-1-one hydrochloride
• IUPAC Traditional name: 3-(isopropylamino)-1-[4-(pentyloxy)phenyl]propan-1-one hydrochloride

Database IDs

• PubChem SID: 164238295
• PubChem CID: 52993242

CALCULATED PROPERTIES

• Acid pKa: 15.921447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46832728
• LogD (pH = 7.4): 1.4438778
• Log P: 3.660536
• Molar Refractivity: 83.3997 cm^3
• Polarizability: 32.85299 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds