diethyl({2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine

• ChemBase ID: 118185
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: c1(nc2c(s1)cc(cc2)C)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nc2c(s1)cc(cc2)C)CC
• InChI: InChI=1S/C14H21N3S/c1-4-17(5-2)9-8-15-14-16-12-7-6-11(3)10-13(12)18-14/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
• InChIKey: FPAYQWBTWYCBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine
• IUPAC Traditional name: diethyl({2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl})amine
• Synonyms: N,N-diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD11986977
• PubChem SID: 162091133
• PubChem CID: 33679950

CALCULATED PROPERTIES

• Acid pKa: 15.144797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2400063
• LogD (pH = 7.4): 1.7530614
• Log P: 3.5161817
• Molar Refractivity: 79.3533 cm^3
• Polarizability: 31.106808 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.862

Product Information

• Purity: 95+%