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

• ChemBase ID: 265156
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: [C@@H]12[C@@H]([C@H]1CN)CN(C2)Cc1ccccc1
• Canonical SMILES: NC[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H18N2/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/t11-,12-,13+
• InChIKey: UNLBCCJUBAVNHR-XYYAHUGASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099884
• PubChem SID: 164321066
• PubChem CID: 11672888

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%