[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](propan-2-yl)amine

• ChemBase ID: 5187
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: O[C@@H](CNC(C)C)COc1cccc2c1c1c([nH]2)cccc1
• Canonical SMILES: O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C
• InChI: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: BQXQGZPYHWWCEB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](propan-2-yl)amine
• IUPAC Traditional name: [(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](isopropyl)amine
• Synonyms: (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol

Database IDs

• PubChem SID: 160968617; 99444014
• PubChem CID: 13023332

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030473
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48137268
• LogD (pH = 7.4): 0.48662052
• Log P: 2.711859
• Molar Refractivity: 87.7897 cm^3
• Polarizability: 37.008545 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.12
• LOG S: -3.98
• Solubility (Water): 3.10e-02 g/l

DETAILS

DrugBank - DB07543

Drug information: experimental