1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethanamine

• ChemBase ID: 306420
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: c12c3cc(cc1CCCN2CCC3)CN
• Canonical SMILES: NCc1cc2CCCN3c2c(c1)CCC3
• InChI: InChI=1S/C13H18N2/c14-9-10-7-11-3-1-5-15-6-2-4-12(8-10)13(11)15/h7-8H,1-6,9,14H2
• InChIKey: ANYIDUGXCDMMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-ylmethanamine
• IUPAC Traditional name: 1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-ylmethanamine
• Synonyms: (2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-ylmethyl)amine

Database IDs

• CAS Number: 500731-75-9
• MDL Number: MFCD06408760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89041173
• LogD (pH = 7.4): -0.040805735
• Log P: 2.1759725
• Molar Refractivity: 64.7812 cm^3
• Polarizability: 24.290852 Å^3
• Polar Surface Area: 29.26 Å^2