1-(4-butoxy-3-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 259355
• Molecular Formular: C13H22ClNO2
• Molecular Mass: 259.77228
• Monoisotopic Mass: 259.13390663
• SMILES: c1c(ccc(c1OC)OCCCC)C(N)C.Cl
• Canonical SMILES: CCCCOc1ccc(cc1OC)C(N)C.Cl
• InChI: InChI=1S/C13H21NO2.ClH/c1-4-5-8-16-12-7-6-11(10(2)14)9-13(12)15-3;/h6-7,9-10H,4-5,8,14H2,1-3H3;1H
• InChIKey: BTBNFXKMAZJGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butoxy-3-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-butoxy-3-methoxyphenyl)ethanamine hydrochloride
• Synonyms: 1-(4-butoxy-3-methoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11858026
• PubChem SID: 164315265
• PubChem CID: 42941941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4770495
• LogD (pH = 7.4): 0.33767793
• Log P: 2.5241458
• Molar Refractivity: 65.7502 cm^3
• Polarizability: 26.099958 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%