[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine

• ChemBase ID: 5981
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: c1cc(cc2c3ccccc3n(c12)CC)CNC
• Canonical SMILES: CNCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3
• InChIKey: LBPNOEAFWYTTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine
• IUPAC Traditional name: [(9-ethylcarbazol-3-yl)methyl](methyl)amine
• Synonyms: [(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine; 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine

Database IDs

• MDL Number: MFCD07366384
• PubChem SID: 160969406; 99444834
• PubChem CID: 4722579

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.032606363
• LogD (pH = 7.4): 0.9704883
• Log P: 3.2297184
• Molar Refractivity: 76.3655 cm^3
• Polarizability: 32.102623 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.72
• LOG S: -3.99
• Solubility (Water): 2.46e-02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.879

Product Information

• Purity: 95%

DETAILS

DrugBank - DB08363

Drug information: experimental