4-{bicyclo[2.2.1]heptan-2-yl}butan-1-amine

• ChemBase ID: 252764
• Molecular Formular: C11H21N
• Molecular Mass: 167.29114
• Monoisotopic Mass: 167.16739968
• SMILES: C12C(CC(C1)CC2)CCCCN
• Canonical SMILES: NCCCCC1CC2CC1CC2
• InChI: InChI=1S/C11H21N/c12-6-2-1-3-10-7-9-4-5-11(10)8-9/h9-11H,1-8,12H2
• InChIKey: SJBWEBWUSIOPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bicyclo[2.2.1]heptan-2-yl}butan-1-amine
• IUPAC Traditional name: 4-{bicyclo[2.2.1]heptan-2-yl}butan-1-amine
• Synonyms: 4-bicyclo[2.2.1]hept-2-ylbutan-1-amine

Database IDs

• MDL Number: MFCD13685597
• PubChem SID: 164308674
• PubChem CID: 16227407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61366785
• LogD (pH = 7.4): -0.1938882
• Log P: 2.4103203
• Molar Refractivity: 52.2378 cm^3
• Polarizability: 21.091114 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%