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

• ChemBase ID: 18312
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12cc(ccc1OCCCO2)C(N)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)N
• InChI: InChI=1S/C11H15NO2/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
• InChIKey: ZKYATSWXTBXDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876709-21-6
• MDL Number: MFCD07801096
• PubChem SID: 160981619
• PubChem CID: 6483838

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false