9-benzyl-9-azabicyclo[5.3.1]undecan-11-amine

• ChemBase ID: 281443
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: N1(CC2C(C(C1)CCCCC2)N)Cc1ccccc1
• Canonical SMILES: NC1C2CCCCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H26N2/c18-17-15-9-5-2-6-10-16(17)13-19(12-15)11-14-7-3-1-4-8-14/h1,3-4,7-8,15-17H,2,5-6,9-13,18H2
• InChIKey: BLYXBVBIVQUIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-9-azabicyclo[5.3.1]undecan-11-amine
• IUPAC Traditional name: 9-benzyl-9-azabicyclo[5.3.1]undecan-11-amine
• Synonyms: 9-benzyl-9-azabicyclo[5.3.1]undecan-11-amine

Database IDs

• MDL Number: MFCD19442679
• PubChem SID: 180666974
• PubChem CID: 45792596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9639724
• LogD (pH = 7.4): -0.0955305
• Log P: 2.9544475
• Molar Refractivity: 80.8161 cm^3
• Polarizability: 32.24483 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.229

Product Information

• Purity: 95%