5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 129033
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: O(c1cc2c(cc1OC)CC(N(CCC)CCC)C2)C
• Canonical SMILES: CCCN(C1Cc2c(C1)cc(c(c2)OC)OC)CCC
• InChI: InChI=1S/C17H27NO2/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15/h11-12,15H,5-10H2,1-4H3
• InChIKey: UOLJKAPABHXFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: 5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
• Synonyms: PNU-99,194

Database IDs

• CAS Number: 82668-33-5
• PubChem SID: 162223334
• PubChem CID: 5626
• CHEMBL: 16410
• Chemspider ID: 5424
• Wikipedia Title: PNU-99,194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26257825
• LogD (pH = 7.4): 0.8783223
• Log P: 3.7462776
• Molar Refractivity: 83.8071 cm^3
• Polarizability: 32.587364 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled