3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-amine dihydrochloride

• ChemBase ID: 240234
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: C12C(C1N)CN(C2)Cc1ccc(cc1)OC.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)CN1CC2C(C1)C2N.Cl.Cl
• InChI: InChI=1S/C13H18N2O.2ClH/c1-16-10-4-2-9(3-5-10)6-15-7-11-12(8-15)13(11)14;;/h2-5,11-13H,6-8,14H2,1H3;2*1H
• InChIKey: OQNOYJQBMCUWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-amine dihydrochloride
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-amine dihydrochloride
• Synonyms: 3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-amine dihydrochloride

Database IDs

• MDL Number: MFCD22378796
• PubChem SID: 164296144
• PubChem CID: 71756504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5943003
• LogD (pH = 7.4): -2.3576698
• Log P: 0.573933
• Molar Refractivity: 64.2743 cm^3
• Polarizability: 25.497663 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%