1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine hydrochloride

• ChemBase ID: 254728
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: c1(cc2c(OCCCO2)cc1)C(N)C(C)C.Cl
• Canonical SMILES: CC(C(c1ccc2c(c1)OCCCO2)N)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-9(2)13(14)10-4-5-11-12(8-10)16-7-3-6-15-11;/h4-5,8-9,13H,3,6-7,14H2,1-2H3;1H
• InChIKey: ZIOGKTLPSRBGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine hydrochloride
• Synonyms: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD09971359
• PubChem SID: 164310638
• PubChem CID: 24245124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.03108
• LogD (pH = 7.4): -0.2896435
• Log P: 1.9761767
• Molar Refractivity: 63.7686 cm^3
• Polarizability: 25.36661 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%