[(3-methoxyphenyl)methyl](1-methoxypropan-2-yl)amine hydrobromide

• ChemBase ID: 14790
• Molecular Formular: C12H20BrNO2
• Molecular Mass: 290.1967
• Monoisotopic Mass: 289.06774089
• SMILES: c1(cc(ccc1)OC)CNC(COC)C.Br
• Canonical SMILES: COCC(NCc1cccc(c1)OC)C.Br
• InChI: InChI=1S/C12H19NO2.BrH/c1-10(9-14-2)13-8-11-5-4-6-12(7-11)15-3;/h4-7,10,13H,8-9H2,1-3H3;1H
• InChIKey: DKEULOXNIQZOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl](1-methoxypropan-2-yl)amine hydrobromide
• IUPAC Traditional name: [(3-methoxyphenyl)methyl](1-methoxypropan-2-yl)amine hydrobromide
• Synonyms: (3-Methoxy-benzyl)-(2-methoxy-1-methyl-ethyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD06800901
• PubChem SID: 160978097
• PubChem CID: 45074895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3183594
• LogD (pH = 7.4): 0.11333076
• Log P: 1.7435229
• Molar Refractivity: 61.2315 cm^3
• Polarizability: 24.271585 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false