{2-[(propan-2-yloxy)methyl]phenyl}methanamine hydrochloride

• ChemBase ID: 254926
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(COC(C)C)c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1COC(C)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9(2)13-8-11-6-4-3-5-10(11)7-12;/h3-6,9H,7-8,12H2,1-2H3;1H
• InChIKey: JKPDWIVISBENDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(propan-2-yloxy)methyl]phenyl}methanamine hydrochloride
• IUPAC Traditional name: [2-(isopropoxymethyl)phenyl]methanamine hydrochloride
• Synonyms: 1-[2-(isopropoxymethyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD09971367
• PubChem SID: 164310836
• PubChem CID: 43810517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2299246
• LogD (pH = 7.4): -0.21959506
• Log P: 1.748174
• Molar Refractivity: 55.2659 cm^3
• Polarizability: 21.769884 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%