(propan-2-yl)[2-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase ID: 243050
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(scc1)CCNC(C)C
• Canonical SMILES: CC(NCCc1nccs1)C
• InChI: InChI=1S/C8H14N2S/c1-7(2)9-4-3-8-10-5-6-11-8/h5-7,9H,3-4H2,1-2H3
• InChIKey: DGKLFBKCUAPMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)[2-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC Traditional name: isopropyl[2-(1,3-thiazol-2-yl)ethyl]amine
• Synonyms: (propan-2-yl)[2-(1,3-thiazol-2-yl)ethyl]amine

Database IDs

• MDL Number: MFCD16478521
• PubChem SID: 164298960
• PubChem CID: 63242600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9211714
• LogD (pH = 7.4): -0.96277225
• Log P: 1.2739496
• Molar Refractivity: 47.7082 cm^3
• Polarizability: 18.751707 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.761

Product Information

• Purity: 95%