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

• ChemBase ID: 247759
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c12c([nH]c3c1cc(cc3)C)CCC(C2)N
• Canonical SMILES: Cc1cc2c3CC(N)CCc3[nH]c2cc1
• InChI: InChI=1S/C13H16N2/c1-8-2-4-12-10(6-8)11-7-9(14)3-5-13(11)15-12/h2,4,6,9,15H,3,5,7,14H2,1H3
• InChIKey: NWTOHMWTBNGTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08900516
• PubChem SID: 164303669
• PubChem CID: 9882459

CALCULATED PROPERTIES

• Acid pKa: 17.321949
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.7100874
• LogD (pH = 7.4): -0.15014039
• Log P: 2.3081768
• Molar Refractivity: 63.0264 cm^3
• Polarizability: 25.392725 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%