1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethan-1-amine hydrochloride

• ChemBase ID: 23992
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c12c(ccc(c1)C(Cc1ccccc1)N)OCCO2.Cl
• Canonical SMILES: NC(c1ccc2c(c1)OCCO2)Cc1ccccc1.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c17-14(10-12-4-2-1-3-5-12)13-6-7-15-16(11-13)19-9-8-18-15;/h1-7,11,14H,8-10,17H2;1H
• InChIKey: JNRATSQABOQZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanamine hydrochloride
• Synonyms: 1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-phenyl-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD01333472
• PubChem SID: 160987299
• PubChem CID: 18531190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.313052
• LogD (pH = 7.4): 0.5344232
• Log P: 2.685048
• Molar Refractivity: 74.5266 cm^3
• Polarizability: 29.369862 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false