{3-[(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine

• ChemBase ID: 116374
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: c1(nc2c(s1)cc(cc2)CC)NCCCN(C)C
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)NCCCN(C)C
• InChI: InChI=1S/C14H21N3S/c1-4-11-6-7-12-13(10-11)18-14(16-12)15-8-5-9-17(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
• InChIKey: BJXFOJTUSBBQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• IUPAC Traditional name: {3-[(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• Synonyms: N'-(6-ethyl-1,3-benzothiazol-2-yl)-N,N-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD16631717
• PubChem SID: 162100985
• PubChem CID: 45496445

CALCULATED PROPERTIES

• Acid pKa: 15.70166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05233954
• LogD (pH = 7.4): 1.3182147
• Log P: 3.307094
• Molar Refractivity: 79.3225 cm^3
• Polarizability: 31.106358 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.097

Product Information

• Purity: 95+%