[(1S,5R)-2-benzyl-2-azabicyclo[3.1.0]hexan-1-yl]methanamine

• ChemBase ID: 280318
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: [C@@]12(N(Cc3ccccc3)CC[C@@H]2C1)CN
• Canonical SMILES: NC[C@]12C[C@H]1CCN2Cc1ccccc1
• InChI: InChI=1S/C13H18N2/c14-10-13-8-12(13)6-7-15(13)9-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2/t12-,13-/m1/s1
• InChIKey: UOCGLNOTFZZOEA-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,5R)-2-benzyl-2-azabicyclo[3.1.0]hexan-1-yl]methanamine
• IUPAC Traditional name: [(1S,5R)-2-benzyl-2-azabicyclo[3.1.0]hexan-1-yl]methanamine
• Synonyms: [(1S,5R)-2-benzyl-2-azabicyclo[3.1.0]hex-1-yl]methylamine

Database IDs

• MDL Number: MFCD11858141
• PubChem SID: 180665849
• PubChem CID: 39871115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3175967
• LogD (pH = 7.4): -1.0047654
• Log P: 1.398432
• Molar Refractivity: 62.3913 cm^3
• Polarizability: 24.857311 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%