N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine

• ChemBase ID: 5570
• Molecular Formular: C20H19IN2
• Molecular Mass: 414.28273
• Monoisotopic Mass: 414.05929662
• SMILES: C1CCCc2c(c3ccccc3nc12)NCc1cc(I)ccc1
• Canonical SMILES: Ic1cccc(c1)CNc1c2CCCCc2nc2c1cccc2
• InChI: InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)
• InChIKey: ZUCWQTWGZGIYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine
• IUPAC Traditional name: N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine
• Synonyms: 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE

Database IDs

• PubChem SID: 99444411; 160968998
• PubChem CID: 448167

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7870886
• LogD (pH = 7.4): 4.2599072
• Log P: 5.5832663
• Molar Refractivity: 105.2066 cm^3
• Polarizability: 40.8913 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.91
• LOG S: -5.85
• Solubility (Water): 5.87e-04 g/l

DETAILS

DrugBank - DB07940

Drug information: experimental