[3-methoxy-4-(propan-2-yloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 24309
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(c(cc(cc1)CN)OC)OC(C)C.Cl
• Canonical SMILES: COc1cc(CN)ccc1OC(C)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3;/h4-6,8H,7,12H2,1-3H3;1H
• InChIKey: MSANUFSPFXPBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(propan-2-yloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: (4-isopropoxy-3-methoxyphenyl)methanamine hydrochloride
• Synonyms: (4-Isopropoxy-3-methoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD09991467
• PubChem SID: 160987616
• PubChem CID: 24779664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4231471
• LogD (pH = 7.4): -0.42698112
• Log P: 1.5570548
• Molar Refractivity: 56.6252 cm^3
• Polarizability: 22.41212 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl