[1-(1-benzofuran-2-yl)ethyl](propyl)amine hydrochloride

• ChemBase ID: 262875
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(oc2c(c1)cccc2)C(NCCC)C.Cl
• Canonical SMILES: CCCNC(c1cc2c(o1)cccc2)C.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-3-8-14-10(2)13-9-11-6-4-5-7-12(11)15-13;/h4-7,9-10,14H,3,8H2,1-2H3;1H
• InChIKey: FCHABWOYALRPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-benzofuran-2-yl)ethyl](propyl)amine hydrochloride
• IUPAC Traditional name: [1-(1-benzofuran-2-yl)ethyl](propyl)amine hydrochloride
• Synonyms: [1-(1-benzofuran-2-yl)ethyl](propyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13195904
• PubChem SID: 164318785
• PubChem CID: 45792181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17899472
• LogD (pH = 7.4): 1.2058967
• Log P: 2.9066246
• Molar Refractivity: 61.716 cm^3
• Polarizability: 25.512 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.437

Product Information

• Purity: 95%