3-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}propan-1-ol

• ChemBase ID: 267949
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CNCCCO)CC
• Canonical SMILES: OCCCNCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C18H22N2O/c1-2-20-17-7-4-3-6-15(17)16-12-14(8-9-18(16)20)13-19-10-5-11-21/h3-4,6-9,12,19,21H,2,5,10-11,13H2,1H3
• InChIKey: GPWFRQKIXROWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(9-ethylcarbazol-3-yl)methyl]amino}propan-1-ol
• Synonyms: 3-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}propan-1-ol

Database IDs

• MDL Number: MFCD13684245
• PubChem SID: 164323859
• PubChem CID: 43406247

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.56160545
• LogD (pH = 7.4): 0.5906317
• Log P: 2.5995762
• Molar Refractivity: 87.5232 cm^3
• Polarizability: 36.309765 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 3.616

Product Information

• Purity: 95%