6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

• ChemBase ID: 120338
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c12[nH]c3c(c1CCCC2N)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(c1[nH]2)N
• InChI: InChI=1S/C13H16N2/c1-8-5-6-12-10(7-8)9-3-2-4-11(14)13(9)15-12/h5-7,11,15H,2-4,14H2,1H3
• InChIKey: KQJNWDCSROVGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• IUPAC Traditional name: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• Synonyms: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

Database IDs

• PubChem SID: 162214691
• PubChem CID: 2771862

CALCULATED PROPERTIES

• Acid pKa: 16.771671
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.34807196
• LogD (pH = 7.4): 0.7231691
• Log P: 2.6199918
• Molar Refractivity: 62.7184 cm^3
• Polarizability: 25.475468 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true