3-tert-butyl-3-azabicyclo[3.1.1]heptan-6-amine

• ChemBase ID: 281974
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N1(CC2C(C(C1)C2)N)C(C)(C)C
• Canonical SMILES: NC1C2CC1CN(C2)C(C)(C)C
• InChI: InChI=1S/C10H20N2/c1-10(2,3)12-5-7-4-8(6-12)9(7)11/h7-9H,4-6,11H2,1-3H3
• InChIKey: KOBBIZUHSYCCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-3-azabicyclo[3.1.1]heptan-6-amine
• IUPAC Traditional name: 3-tert-butyl-3-azabicyclo[3.1.1]heptan-6-amine
• Synonyms: 3-tert-butyl-3-azabicyclo[3.1.1]heptan-6-amine

Database IDs

• MDL Number: MFCD19442722
• PubChem SID: 180667505
• PubChem CID: 47003636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.281868
• LogD (pH = 7.4): -3.140696
• Log P: 0.50565946
• Molar Refractivity: 51.6051 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.508

Product Information

• Purity: 95%