tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylmethanamine

• ChemBase ID: 293636
• Molecular Formular: C16H17N
• Molecular Mass: 223.31288
• Monoisotopic Mass: 223.13609955
• SMILES: NCC1c2ccccc2CCc2ccccc12
• Canonical SMILES: NCC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C16H17N/c17-11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-8,16H,9-11,17H2
• InChIKey: YJCNPACNIAQKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylmethanamine
• IUPAC Traditional name: tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylmethanamine
• Synonyms: (10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)methanamine

Database IDs

• CAS Number: 7351-49-7
• PubChem SID: 180679167
• PubChem CID: 202041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44352725
• LogD (pH = 7.4): 1.2007782
• Log P: 3.4495692
• Molar Refractivity: 72.1332 cm^3
• Polarizability: 27.9402 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%