1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-amine hydrochloride

• ChemBase ID: 273843
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: O1c2c(cc(cc2)C(N)CC)CC1(C)C.Cl
• Canonical SMILES: CCC(c1ccc2c(c1)CC(O2)(C)C)N.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-4-11(14)9-5-6-12-10(7-9)8-13(2,3)15-12;/h5-7,11H,4,8,14H2,1-3H3;1H
• InChIKey: JTJJPLNQBDVKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-amine hydrochloride
• Synonyms: 1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18785565
• PubChem SID: 164329753
• PubChem CID: 54592942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3917511
• LogD (pH = 7.4): 0.32256064
• Log P: 2.6174805
• Molar Refractivity: 62.304 cm^3
• Polarizability: 24.6298 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%