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

• ChemBase ID: 256491
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(cc(cc1)CN)OC)OC(C)C
• Canonical SMILES: COc1cc(CN)ccc1OC(C)C
• InChI: InChI=1S/C11H17NO2/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-6,8H,7,12H2,1-3H3
• InChIKey: CGTRKTVKUQGORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(propan-2-yloxy)phenyl]methanamine
• IUPAC Traditional name: (4-isopropoxy-3-methoxyphenyl)methanamine
• Synonyms: 1-(4-isopropoxy-3-methoxyphenyl)methanamine; (4-isopropoxy-3-methoxybenzyl)amine

Database IDs

• CAS Number: 98799-37-2
• MDL Number: MFCD07402324
• PubChem SID: 164312401
• PubChem CID: 7139462

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

Physical Property

• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%