[(1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine dihydrochloride

• ChemBase ID: 264043
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: [C@@H]12[C@@H]([C@H]1CN)CN(C2)Cc1ccccc1.Cl.Cl
• Canonical SMILES: NC[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H18N2.2ClH/c14-6-11-12-8-15(9-13(11)12)7-10-4-2-1-3-5-10;;/h1-5,11-13H,6-9,14H2;2*1H/t11-,12-,13+
• InChIKey: KIHNELLZMRPRKP-SNGKARHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine dihydrochloride
• IUPAC Traditional name: [(1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine dihydrochloride
• Synonyms: [(1R,5S,6S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD13196234
• PubChem SID: 164319953
• PubChem CID: 45792478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.4574184
• LogD (pH = 7.4): -3.78861
• Log P: 0.96350354
• Molar Refractivity: 62.7395 cm^3
• Polarizability: 24.857315 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.997

Product Information

• Purity: 95%