[(1S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]methanamine

• ChemBase ID: 185660
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c12[nH]c3c(c1CCC[C@H]2CN)cc(cc3)C
• Canonical SMILES: NC[C@@H]1CCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C14H18N2/c1-9-5-6-13-12(7-9)11-4-2-3-10(8-15)14(11)16-13/h5-7,10,16H,2-4,8,15H2,1H3/t10-/m0/s1
• InChIKey: UWFGYGQNWCLZDJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]methanamine
• IUPAC Traditional name: [(1S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]methanamine

Database IDs

• PubChem SID: 164241570
• PubChem CID: 6575411

CALCULATED PROPERTIES

• Acid pKa: 17.221428
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.3510469
• LogD (pH = 7.4): 0.25725955
• Log P: 2.6647463
• Molar Refractivity: 67.6584 cm^3
• Polarizability: 27.239367 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds