1-(3-aminopropoxy)-3-methoxybenzene hydrochloride

• ChemBase ID: 277447
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1c(OC)cccc1OCCCN.Cl
• Canonical SMILES: NCCCOc1cccc(c1)OC.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-12-9-4-2-5-10(8-9)13-7-3-6-11;/h2,4-5,8H,3,6-7,11H2,1H3;1H
• InChIKey: TYNBGKAAFREDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-3-methoxybenzene hydrochloride
• IUPAC Traditional name: 1-(3-aminopropoxy)-3-methoxybenzene hydrochloride
• Synonyms: 1-(3-aminopropoxy)-3-methoxybenzene hydrochloride

Database IDs

• MDL Number: MFCD08689447
• PubChem SID: 164333357
• PubChem CID: 22987876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0954452
• LogD (pH = 7.4): -1.4970635
• Log P: 0.9208792
• Molar Refractivity: 51.7996 cm^3
• Polarizability: 20.572252 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%