tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ylmethanamine

• ChemBase ID: 246011
• Molecular Formular: C17H17N
• Molecular Mass: 235.32358
• Monoisotopic Mass: 235.13609955
• SMILES: C12c3c(C(c4c1cccc4)C(C2)CN)cccc3
• Canonical SMILES: NCC1CC2c3c(C1c1c2cccc1)cccc3
• InChI: InChI=1S/C17H17N/c18-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h1-8,11,16-17H,9-10,18H2
• InChIKey: UWARBRXWIXCVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ylmethanamine
• IUPAC Traditional name: tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ylmethanamine
• Synonyms: tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ylmethanamine

Database IDs

• CAS Number: 4053-27-4
• MDL Number: MFCD00213605
• PubChem SID: 164301921
• PubChem CID: 411838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.09545939
• LogD (pH = 7.4): 0.62100077
• Log P: 3.1153128
• Molar Refractivity: 74.8272 cm^3
• Polarizability: 29.120619 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%