N-benzyl-1,2,3,4-tetrahydroacridin-9-amine

• ChemBase ID: 3328
• Molecular Formular: C20H20N2
• Molecular Mass: 288.3862
• Monoisotopic Mass: 288.16264865
• SMILES: C1CCc2c(C1)nc1ccccc1c2NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1c2CCCCc2nc2c1cccc2
• InChI: InChI=1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)
• InChIKey: JYJAEHAURXXPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1,2,3,4-tetrahydroacridin-9-amine
• IUPAC Traditional name: @9-N-phenylmethylamino-tacrine
• Synonyms: 9-N-Phenylmethylamino-Tacrine

Database IDs

• PubChem SID: 46508414; 160966769
• PubChem CID: 1933

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8581443
• LogD (pH = 7.4): 3.3309608
• Log P: 4.6543217
• Molar Refractivity: 91.8441 cm^3
• Polarizability: 36.11932 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.2
• LOG S: -5.42
• Solubility (Water): 1.09e-03 g/l

DETAILS

DrugBank - DB03672

Drug information: experimental