1-(1,3-benzothiazol-2-yl)-N-methylcyclohexan-1-amine

• ChemBase ID: 254353
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: c1(nc2c(s1)cccc2)C1(NC)CCCCC1
• Canonical SMILES: CNC1(CCCCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H18N2S/c1-15-14(9-5-2-6-10-14)13-16-11-7-3-4-8-12(11)17-13/h3-4,7-8,15H,2,5-6,9-10H2,1H3
• InChIKey: PAXRBDBIOGLGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-methylcyclohexan-1-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-methylcyclohexan-1-amine
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)cyclohexyl]-N-methylamine

Database IDs

• MDL Number: MFCD08002293
• PubChem SID: 164310263
• PubChem CID: 28818777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8621798
• LogD (pH = 7.4): 2.4730346
• Log P: 3.7724047
• Molar Refractivity: 70.7577 cm^3
• Polarizability: 29.345911 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.469

Product Information

• Purity: 95%