1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 256567
• Molecular Formular: C13H22ClNO2
• Molecular Mass: 259.77228
• Monoisotopic Mass: 259.13390663
• SMILES: c1c(c(OCC(C)C)ccc1C(N)C)OC.Cl
• Canonical SMILES: COc1cc(ccc1OCC(C)C)C(N)C.Cl
• InChI: InChI=1S/C13H21NO2.ClH/c1-9(2)8-16-12-6-5-11(10(3)14)7-13(12)15-4;/h5-7,9-10H,8,14H2,1-4H3;1H
• InChIKey: QGXAGNMQJFUSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine hydrochloride
• Synonyms: 1-(4-isobutoxy-3-methoxyphenyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD10686923
• PubChem SID: 164312477
• PubChem CID: 42941940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5566388
• LogD (pH = 7.4): 0.25816077
• Log P: 2.44455
• Molar Refractivity: 65.6208 cm^3
• Polarizability: 26.099947 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.518

Product Information

• Purity: 95%