1-(methylamino)-3-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol

• ChemBase ID: 14958
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: n1(c2c(c3c1CCCC3)cccc2)CC(CNC)O
• Canonical SMILES: CNCC(Cn1c2ccccc2c2c1CCCC2)O
• InChI: InChI=1S/C16H22N2O/c1-17-10-12(19)11-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2,4,6,8,12,17,19H,3,5,7,9-11H2,1H3
• InChIKey: FMMHNMZYUSRVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)-3-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol
• IUPAC Traditional name: 1-(methylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
• Synonyms: 1-Methylamino-3-(1,2,3,4-tetrahydro-carbazol-9-yl)-propan-2-ol

Database IDs

• MDL Number: MFCD05239096
• PubChem SID: 160978265
• PubChem CID: 3159022

CALCULATED PROPERTIES

• Acid pKa: 14.4387455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6854838
• LogD (pH = 7.4): 0.20368339
• Log P: 2.5172935
• Molar Refractivity: 78.2418 cm^3
• Polarizability: 31.490728 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false