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

• ChemBase ID: 262974
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: c12cc(ccc1OCCCO2)C(NCC)C.Cl
• Canonical SMILES: CCNC(c1ccc2c(c1)OCCCO2)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-3-14-10(2)11-5-6-12-13(9-11)16-8-4-7-15-12;/h5-6,9-10,14H,3-4,7-8H2,1-2H3;1H
• InChIKey: MBTDVWPNSDFLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195932
• PubChem SID: 164318884
• PubChem CID: 45792208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.308198
• LogD (pH = 7.4): -0.29154408
• Log P: 1.8780699
• Molar Refractivity: 64.2962 cm^3
• Polarizability: 25.366655 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%