N-(5-methylheptyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229818
• Molecular Formular: C11H22N2S
• Molecular Mass: 214.37078
• Monoisotopic Mass: 214.15036971
• SMILES: C1(=NCCS1)NCCCCC(CC)C
• Canonical SMILES: CCC(CCCCNC1=NCCS1)C
• InChI: InChI=1S/C11H22N2S/c1-3-10(2)6-4-5-7-12-11-13-8-9-14-11/h10H,3-9H2,1-2H3,(H,12,13)
• InChIKey: USSUVJMMDUZVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylheptyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(5-methylheptyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (4,5-Dihydro-thiazol-2-yl)-(5-methyl-heptyl)-amine

Database IDs

• MDL Number: MFCD03152760
• PubChem SID: 164285728
• PubChem CID: 3705369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0360434
• LogD (pH = 7.4): 1.738133
• Log P: 3.4281597
• Molar Refractivity: 64.6951 cm^3
• Polarizability: 25.216146 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.626

Product Information

• Purity: 95%