(2H-1,3-benzodioxol-5-ylmethyl)(2-phenylethyl)amine; oxalic acid

• ChemBase ID: 11106
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12c(OCO1)ccc(c2)CNCCc1ccccc1.O=C(O)C(=O)O
• Canonical SMILES: c1ccc(cc1)CCNCc1ccc2c(c1)OCO2.OC(=O)C(=O)O
• InChI: InChI=1S/C16H17NO2.C2H2O4/c1-2-4-13(5-3-1)8-9-17-11-14-6-7-15-16(10-14)19-12-18-15;3-1(4)2(5)6/h1-7,10,17H,8-9,11-12H2;(H,3,4)(H,5,6)
• InChIKey: JCIKHRGDOZUNTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1048327-84-9
• MDL Number: MFCD02622900
• PubChem SID: 160974413
• PubChem CID: 17367828

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false