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

• ChemBase ID: 255598
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c12cc(C(NC3CC3)C)ccc1OCCCO2
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)NC1CC1
• InChI: InChI=1S/C14H19NO2/c1-10(15-12-4-5-12)11-3-6-13-14(9-11)17-8-2-7-16-13/h3,6,9-10,12,15H,2,4-5,7-8H2,1H3
• InChIKey: JMPGCBMWWPRJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043377
• PubChem SID: 164311508
• PubChem CID: 16771076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1453793
• LogD (pH = 7.4): 0.11700432
• Log P: 1.9868264
• Molar Refractivity: 66.7588 cm^3
• Polarizability: 26.478325 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%