{3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine

• ChemBase ID: 118212
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: n1c(sc2c1c(c(cc2)C)C)NCCCN(C)C
• Canonical SMILES: CN(CCCNc1sc2c(n1)c(C)c(cc2)C)C
• InChI: InChI=1S/C14H21N3S/c1-10-6-7-12-13(11(10)2)16-14(18-12)15-8-5-9-17(3)4/h6-7H,5,8-9H2,1-4H3,(H,15,16)
• InChIKey: WMICQNCZBBLLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• IUPAC Traditional name: {3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• Synonyms: N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD11987002
• PubChem SID: 162089511
• PubChem CID: 33680070

CALCULATED PROPERTIES

• Acid pKa: 16.205538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.006441743
• LogD (pH = 7.4): 1.3869376
• Log P: 3.375947
• Molar Refractivity: 79.7627 cm^3
• Polarizability: 31.025846 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.879

Product Information

• Purity: 95+%