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

• ChemBase ID: 31557
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12c(OCCCO1)ccc(c2)CCN
• Canonical SMILES: NCCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C11H15NO2/c12-5-4-9-2-3-10-11(8-9)14-7-1-6-13-10/h2-3,8H,1,4-7,12H2
• InChIKey: RLOYMNFEKFOAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
• Synonyms: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine; 2-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-ethylamine

Database IDs

• CAS Number: 109506-57-2
• MDL Number: MFCD08449201
• PubChem SID: 160994864
• PubChem CID: 4324341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0492585
• LogD (pH = 7.4): -1.3463992
• Log P: 0.96076775
• Molar Refractivity: 55.1092 cm^3
• Polarizability: 21.606123 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.516

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%