2-[(3-methoxyphenyl)methoxy]ethan-1-amine hydrochloride

• ChemBase ID: 243014
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1c(OC)cccc1COCCN.Cl
• Canonical SMILES: NCCOCc1cccc(c1)OC.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-12-10-4-2-3-9(7-10)8-13-6-5-11;/h2-4,7H,5-6,8,11H2,1H3;1H
• InChIKey: GXSPGIHKXHEHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methoxy]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methoxy]ethanamine hydrochloride
• Synonyms: 2-[(3-methoxyphenyl)methoxy]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22578573
• PubChem SID: 164298924
• PubChem CID: 71757143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.088688
• LogD (pH = 7.4): -1.112648
• Log P: 0.89436746
• Molar Refractivity: 52.0381 cm^3
• Polarizability: 20.58247 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%