3-benzyl-3-azabicyclo[4.1.0]heptan-6-amine

• ChemBase ID: 280323
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: C12(C(C1)CN(CC2)Cc1ccccc1)N
• Canonical SMILES: NC12CCN(CC2C1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2/c14-13-6-7-15(10-12(13)8-13)9-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
• InChIKey: QSJGZIHOPCJDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[4.1.0]heptan-6-amine
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[4.1.0]heptan-6-amine
• Synonyms: 3-benzyl-3-azabicyclo[4.1.0]heptan-6-amine

Database IDs

• MDL Number: MFCD09802213
• PubChem SID: 180665854
• PubChem CID: 43810846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1189585
• LogD (pH = 7.4): -2.0353222
• Log P: 1.0553797
• Molar Refractivity: 62.5569 cm^3
• Polarizability: 24.857315 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.465

Product Information

• Purity: 95%