(2-chlorophenyl)(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

• ChemBase ID: 277919
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: c1(C(c2cc3c(OCCCO3)cc2)N)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C(c1ccc2c(c1)OCCCO2)N
• InChI: InChI=1S/C16H16ClNO2/c17-13-5-2-1-4-12(13)16(18)11-6-7-14-15(10-11)20-9-3-8-19-14/h1-2,4-7,10,16H,3,8-9,18H2
• InChIKey: SDMAZUVUXSCFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
• IUPAC Traditional name: (2-chlorophenyl)(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
• Synonyms: (2-chlorophenyl)(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

Database IDs

• MDL Number: MFCD12625424
• PubChem SID: 164333829
• PubChem CID: 43197384

CALCULATED PROPERTIES

• Molar Refractivity: 79.4418 cm^3
• Polarizability: 31.295353 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25163028
• LogD (pH = 7.4): 1.7449677
• Log P: 3.0603914

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.238

Product Information

• Purity: 95%