(3-methoxy-2-propoxyphenyl)methanamine hydrochloride

• ChemBase ID: 24307
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(c(CN)cccc1OC)OCCC.Cl
• Canonical SMILES: CCCOc1c(CN)cccc1OC.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-3-7-14-11-9(8-12)5-4-6-10(11)13-2;/h4-6H,3,7-8,12H2,1-2H3;1H
• InChIKey: ZYCSMBKCTLEMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxy-2-propoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-methoxy-2-propoxyphenyl)methanamine hydrochloride
• Synonyms: (3-Methoxy-2-propoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD09991466
• PubChem SID: 160987614
• PubChem CID: 24779663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2153169
• LogD (pH = 7.4): 0.16120985
• Log P: 1.663002
• Molar Refractivity: 56.7304 cm^3
• Polarizability: 22.412504 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false