1-(2-aminopropoxy)-4-methoxybenzene

• ChemBase ID: 31149
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: O(c1ccc(cc1)OC)CC(N)C
• Canonical SMILES: COc1ccc(cc1)OCC(N)C
• InChI: InChI=1S/C10H15NO2/c1-8(11)7-13-10-5-3-9(12-2)4-6-10/h3-6,8H,7,11H2,1-2H3
• InChIKey: FCFNBPVBEYMDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopropoxy)-4-methoxybenzene
• IUPAC Traditional name: 1-(2-aminopropoxy)-4-methoxybenzene
• Synonyms: 2-(4-Methoxy-phenoxy)-1-methyl-ethylamine

Database IDs

• MDL Number: MFCD07801175
• PubChem SID: 160994456
• PubChem CID: 6484652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7128907
• LogD (pH = 7.4): -0.7941151
• Log P: 1.2774945
• Molar Refractivity: 51.353 cm^3
• Polarizability: 20.571238 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