3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine dihydrochloride

• ChemBase ID: 240520
• Molecular Formular: C12H18Cl2N2
• Molecular Mass: 261.19072
• Monoisotopic Mass: 260.08470395
• SMILES: C12C(C1N)CN(C2)Cc1ccccc1.Cl.Cl
• Canonical SMILES: NC1C2C1CN(C2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H16N2.2ClH/c13-12-10-7-14(8-11(10)12)6-9-4-2-1-3-5-9;;/h1-5,10-12H,6-8,13H2;2*1H
• InChIKey: VJTOVUINSBVHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine dihydrochloride
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine dihydrochloride
• Synonyms: 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine dihydrochloride

Database IDs

• MDL Number: MFCD22392162
• PubChem SID: 164296430
• PubChem CID: 71756572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.884789
• LogD (pH = 7.4): -2.5943015
• Log P: 0.7316043
• Molar Refractivity: 57.8111 cm^3
• Polarizability: 23.0105 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%