1-(3-amino-2-methylpropoxy)-2-methoxybenzene

• ChemBase ID: 244501
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: O(c1c(OC)cccc1)CC(CN)C
• Canonical SMILES: NCC(COc1ccccc1OC)C
• InChI: InChI=1S/C11H17NO2/c1-9(7-12)8-14-11-6-4-3-5-10(11)13-2/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: FSZQDDUZEWMBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-methylpropoxy)-2-methoxybenzene
• IUPAC Traditional name: 1-(3-amino-2-methylpropoxy)-2-methoxybenzene
• Synonyms: 1-(3-amino-2-methylpropoxy)-2-methoxybenzene

Database IDs

• MDL Number: MFCD11653906
• PubChem SID: 164300411
• PubChem CID: 43368173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6169628
• LogD (pH = 7.4): -1.0348088
• Log P: 1.4002028
• Molar Refractivity: 56.216 cm^3
• Polarizability: 22.417126 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%