2,2-dimethyl-N-{[4-(propan-2-yloxy)phenyl]methyl}oxan-4-amine hydrochloride

• ChemBase ID: 14415
• Molecular Formular: C17H28ClNO2
• Molecular Mass: 313.86272
• Monoisotopic Mass: 313.18085682
• SMILES: c1(CNC2CC(OCC2)(C)C)ccc(cc1)OC(C)C.Cl
• Canonical SMILES: CC(Oc1ccc(cc1)CNC1CCOC(C1)(C)C)C.Cl
• InChI: InChI=1S/C17H27NO2.ClH/c1-13(2)20-16-7-5-14(6-8-16)12-18-15-9-10-19-17(3,4)11-15;/h5-8,13,15,18H,9-12H2,1-4H3;1H
• InChIKey: GQDBMGMEOMGKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{[4-(propan-2-yloxy)phenyl]methyl}oxan-4-amine hydrochloride
• IUPAC Traditional name: N-[(4-isopropoxyphenyl)methyl]-2,2-dimethyloxan-4-amine hydrochloride
• Synonyms: (2,2-Dimethyl-tetrahydro-pyran-4-yl)-(4-isopropoxy-benzyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD00568183
• PubChem SID: 160977722
• PubChem CID: 2835287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39926365
• LogD (pH = 7.4): 0.4698669
• Log P: 2.805644
• Molar Refractivity: 82.4691 cm^3
• Polarizability: 32.75982 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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