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

• ChemBase ID: 118193
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: n1c(sc2c1c(OC)ccc2)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1sc2c(n1)c(OC)ccc2)CC
• InChI: InChI=1S/C14H21N3OS/c1-4-17(5-2)10-9-15-14-16-13-11(18-3)7-6-8-12(13)19-14/h6-8H,4-5,9-10H2,1-3H3,(H,15,16)
• InChIKey: QGXCGHJRAWBFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986984
• PubChem SID: 162090043
• PubChem CID: 33679985

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.4396187
• LogD (pH = 7.4): 1.0568647
• Log P: 2.845089
• Molar Refractivity: 80.7753 cm^3
• Polarizability: 31.845467 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.7351
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Partition Coefficient: 2.481

Product Information

• Purity: 95+%