N-(8-aminooctyl)-1,2,3,4-tetrahydroacridin-9-amine

• ChemBase ID: 4180
• Molecular Formular: C21H31N3
• Molecular Mass: 325.49094
• Monoisotopic Mass: 325.25179801
• SMILES: c1ccc2c(c1)nc1c(c2NCCCCCCCCN)CCCC1
• Canonical SMILES: NCCCCCCCCNc1c2CCCCc2nc2c1cccc2
• InChI: InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)
• InChIKey: LFBAUYQQFKFFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(8-aminooctyl)-1,2,3,4-tetrahydroacridin-9-amine
• IUPAC Traditional name: N-(8-aminooctyl)-1,2,3,4-tetrahydroacridin-9-amine
• Synonyms: (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM

Database IDs

• PubChem SID: 160967612; 46506316
• PubChem CID: 5287586; 657093

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33220768
• LogD (pH = 7.4): 0.5480682
• Log P: 4.488462
• Molar Refractivity: 103.0953 cm^3
• Polarizability: 40.91994 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.14
• LOG S: -8.31
• Solubility (Water): 1.95e-06 g/l

DETAILS

DrugBank - DB04617

Drug information: experimental