(1E)-N-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-imine

• ChemBase ID: 54742
• Molecular Formular: C20H20N2
• Molecular Mass: 288.3862
• Monoisotopic Mass: 288.16264865
• SMILES: c12[nH]c3c(c1CCC/C/2=N\Cc1ccccc1)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCC/C(=N\Cc3ccccc3)/c1[nH]2
• InChI: InChI=1S/C20H20N2/c1-14-10-11-18-17(12-14)16-8-5-9-19(20(16)22-18)21-13-15-6-3-2-4-7-15/h2-4,6-7,10-12,22H,5,8-9,13H2,1H3/b21-19+
• InChIKey: WHGHCLLUXRGSAY-XUTLUUPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-N-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-imine
• IUPAC Traditional name: (1E)-N-benzyl-6-methyl-2,3,4,9-tetrahydrocarbazol-1-imine
• Synonyms: N-(6-Methyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene)-1-phenylmethanamine

Database IDs

• MDL Number: MFCD18909626
• PubChem SID: 162059505
• PubChem CID: 5512276

CALCULATED PROPERTIES

• Acid pKa: 15.446101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1639404
• LogD (pH = 7.4): 4.757603
• Log P: 4.77412
• Molar Refractivity: 91.8983 cm^3
• Polarizability: 36.137627 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false