diethyl({2-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine

• ChemBase ID: 118208
• Molecular Formular: C15H23N3OS
• Molecular Mass: 293.42762
• Monoisotopic Mass: 293.15618337
• SMILES: c12nc(sc1c(ccc2OC)C)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1sc2c(n1)c(OC)ccc2C)CC
• InChI: InChI=1S/C15H23N3OS/c1-5-18(6-2)10-9-16-15-17-13-12(19-4)8-7-11(3)14(13)20-15/h7-8H,5-6,9-10H2,1-4H3,(H,16,17)
• InChIKey: ZBZBWQHJAKTNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine
• IUPAC Traditional name: diethyl({2-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine
• Synonyms: N,N-diethyl-N'-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD11986998
• PubChem SID: 162102772
• PubChem CID: 33680050

CALCULATED PROPERTIES

• Acid pKa: 16.174343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06601906
• LogD (pH = 7.4): 1.5525383
• Log P: 3.3585105
• Molar Refractivity: 85.8165 cm^3
• Polarizability: 33.609795 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.777

Product Information

• Purity: 95+%