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

• ChemBase ID: 18486
• Molecular Formular: C9H17N
• Molecular Mass: 139.23798
• Monoisotopic Mass: 139.13609955
• SMILES: C1(C2CC(C1)CC2)C(N)C
• Canonical SMILES: CC(C1CC2CC1CC2)N
• InChI: InChI=1S/C9H17N/c1-6(10)9-5-7-2-3-8(9)4-7/h6-9H,2-5,10H2,1H3
• InChIKey: LPUCHTNHUHOTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{bicyclo[2.2.1]heptan-2-yl}ethan-1-amine
• IUPAC Traditional name: 1-{bicyclo[2.2.1]heptan-2-yl}ethanamine
• Synonyms: (1-bicyclo[2.2.1]hept-2-ylethyl)amine; 1-Bicyclo[2.2.1]hept-2-ylethanamine

Database IDs

• CAS Number: 24520-60-3
• MDL Number: MFCD04116067
• PubChem SID: 160981793
• PubChem CID: 161455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4567096
• LogD (pH = 7.4): -1.1679745
• Log P: 1.571143
• Molar Refractivity: 42.7766 cm^3
• Polarizability: 17.397926 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false