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

• ChemBase ID: 259414
• Molecular Formular: C14H24ClNO2
• Molecular Mass: 273.79886
• Monoisotopic Mass: 273.14955669
• SMILES: c1c(ccc(c1OC)OCCC(C)C)C(N)C.Cl
• Canonical SMILES: COc1cc(ccc1OCCC(C)C)C(N)C.Cl
• InChI: InChI=1S/C14H23NO2.ClH/c1-10(2)7-8-17-13-6-5-12(11(3)15)9-14(13)16-4;/h5-6,9-11H,7-8,15H2,1-4H3;1H
• InChIKey: ZAFTVPINGAWDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858042
• PubChem SID: 164315324
• PubChem CID: 42941942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19003014
• LogD (pH = 7.4): 0.6247001
• Log P: 2.8111649
• Molar Refractivity: 70.2988 cm^3
• Polarizability: 27.944576 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.047

Product Information

• Purity: 95%