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

• ChemBase ID: 19004
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(cc2c(OCCCO2)cc1)C(N)C(C)C
• Canonical SMILES: CC(C(c1ccc2c(c1)OCCCO2)N)C
• InChI: InChI=1S/C13H19NO2/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
• InChIKey: DTYBGRRLUKEBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323203
• PubChem SID: 160982311
• PubChem CID: 4962684

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

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%