{3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine

• ChemBase ID: 116373
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: n1c(sc2c1cc(c(c2)C)C)NCCCN(C)C
• Canonical SMILES: CN(CCCNc1sc2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C14H21N3S/c1-10-8-12-13(9-11(10)2)18-14(16-12)15-6-5-7-17(3)4/h8-9H,5-7H2,1-4H3,(H,15,16)
• InChIKey: XDWSYAMVMYPDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• IUPAC Traditional name: {3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• Synonyms: N'-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD16631716
• PubChem SID: 162101681
• PubChem CID: 45496444

CALCULATED PROPERTIES

• Acid pKa: 15.771887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.008718666
• LogD (pH = 7.4): 1.3869672
• Log P: 3.375947
• Molar Refractivity: 79.7627 cm^3
• Polarizability: 31.024681 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.955

Product Information

• Purity: 95+%