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

• ChemBase ID: 272822
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c12c(OCC2)ccc(c1)CC(N)C.Cl
• Canonical SMILES: CC(Cc1ccc2c(c1)CCO2)N.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11;/h2-3,7-8H,4-6,12H2,1H3;1H
• InChIKey: BZKLFXQUBIRXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380763
• PubChem SID: 164328732
• PubChem CID: 50988114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3334246
• LogD (pH = 7.4): -0.80876315
• Log P: 1.6864678
• Molar Refractivity: 53.478 cm^3
• Polarizability: 20.862406 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%