(3-{6-chloro-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl}propyl)dimethylamine

• ChemBase ID: 15189
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: N1(c2c(Oc3c1cccc3)nnc(c2)Cl)CCCN(C)C
• Canonical SMILES: CN(CCCN1c2ccccc2Oc2c1cc(Cl)nn2)C
• InChI: InChI=1S/C15H17ClN4O/c1-19(2)8-5-9-20-11-6-3-4-7-13(11)21-15-12(20)10-14(16)17-18-15/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: WGSMDUOSIYVQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{6-chloro-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{6-chloro-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl}propyl)dimethylamine
• Synonyms: [3-(3-Chloro-9-oxa-1,2,10-triaza-anthracen-10-yl)-propyl]-dimethyl-amine

Database IDs

• MDL Number: MFCD00299158
• PubChem SID: 160978496
• PubChem CID: 6402906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8236027
• LogD (pH = 7.4): 0.66837174
• Log P: 2.4637303
• Molar Refractivity: 86.3942 cm^3
• Polarizability: 31.965483 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false