{3-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine

• ChemBase ID: 118196
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: n1c(sc2c1c(OCC)ccc2)NCCCN(C)C
• Canonical SMILES: CCOc1cccc2c1nc(s2)NCCCN(C)C
• InChI: InChI=1S/C14H21N3OS/c1-4-18-11-7-5-8-12-13(11)16-14(19-12)15-9-6-10-17(2)3/h5,7-8H,4,6,9-10H2,1-3H3,(H,15,16)
• InChIKey: OQTJRVKBSJOMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• IUPAC Traditional name: {3-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• Synonyms: N'-(4-ethoxy-1,3-benzothiazol-2-yl)-N,N-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD11986986
• PubChem SID: 162102695
• PubChem CID: 33679997

CALCULATED PROPERTIES

• Acid pKa: 16.341251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80725485
• LogD (pH = 7.4): 0.5594112
• Log P: 2.548241
• Molar Refractivity: 80.8921 cm^3
• Polarizability: 31.845387 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.582

Product Information

• Purity: 94%