3-methyl-3-azabicyclo[3.1.1]heptan-6-amine

• ChemBase ID: 281960
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: C12C(C(C1)CN(C2)C)N
• Canonical SMILES: NC1C2CC1CN(C2)C
• InChI: InChI=1S/C7H14N2/c1-9-3-5-2-6(4-9)7(5)8/h5-7H,2-4,8H2,1H3
• InChIKey: VBRGCOXFBWLERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442708
• PubChem SID: 180667491
• PubChem CID: 47003622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.7281704
• LogD (pH = 7.4): -4.8338213
• Log P: -0.5483002
• Molar Refractivity: 37.7995 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.271

Product Information

• Purity: 95%