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

• ChemBase ID: 256587
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c12cc(ccc1OCCCO2)C(N)C.Cl
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10;/h3-4,7-8H,2,5-6,12H2,1H3;1H
• InChIKey: SMMJCCBEXLEEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686931
• PubChem SID: 164312497
• PubChem CID: 42935474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9123966
• LogD (pH = 7.4): -1.0963787
• Log P: 1.0886816
• Molar Refractivity: 54.773 cm^3
• Polarizability: 21.680534 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%