(2H-1,3-benzodioxol-5-ylmethyl)(2-phenylethyl)amine hydrochloride

• ChemBase ID: 30261
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c12c(OCO1)ccc(c2)CNCCc1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)CCNCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c1-2-4-13(5-3-1)8-9-17-11-14-6-7-15-16(10-14)19-12-18-15;/h1-7,10,17H,8-9,11-12H2;1H
• InChIKey: LVHUFQKKFRQDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(2-phenylethyl)amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(2-phenylethyl)amine hydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-phenethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD01699253
• PubChem SID: 160993568
• PubChem CID: 24843043

CALCULATED PROPERTIES

• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.019037018
• LogD (pH = 7.4): 0.9927931
• Log P: 3.1679626
• Molar Refractivity: 74.4405 cm^3
• Polarizability: 29.368122 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false