(3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)(prop-2-en-1-yl)amine hydrochloride

• ChemBase ID: 12967
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: N(CC1OCc2c(CO1)cccc2)CC=C.Cl
• Canonical SMILES: C=CCNCC1OCc2c(CO1)cccc2.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-2-7-14-8-13-15-9-11-5-3-4-6-12(11)10-16-13;/h2-6,13-14H,1,7-10H2;1H
• InChIKey: SCRBYBQAKGSBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)(prop-2-en-1-yl)amine hydrochloride
• IUPAC Traditional name: (3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)(prop-2-en-1-yl)amine hydrochloride
• Synonyms: Allyl-(5,9-dihydro-6,8-dioxa-benzocyclo-hepten-7-ylmethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD02763557
• PubChem SID: 160976274
• PubChem CID: 45074823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44833797
• LogD (pH = 7.4): 1.2626089
• Log P: 2.2459989
• Molar Refractivity: 63.8479 cm^3
• Polarizability: 25.152418 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false