4-chloro-N,N-dimethyl-6-(propan-2-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 245724
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: n1c(nc(nc1C(C)C)Cl)N(C)C
• Canonical SMILES: Clc1nc(nc(n1)N(C)C)C(C)C
• InChI: InChI=1S/C8H13ClN4/c1-5(2)6-10-7(9)12-8(11-6)13(3)4/h5H,1-4H3
• InChIKey: ZIQGDJRCQXROET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethyl-6-(propan-2-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-isopropyl-N,N-dimethyl-1,3,5-triazin-2-amine
• Synonyms: 4-chloro-N,N-dimethyl-6-(propan-2-yl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD21276597
• PubChem SID: 164301634
• PubChem CID: 65647161

CALCULATED PROPERTIES

• Log P: 3.182135
• Molar Refractivity: 56.2206 cm^3
• Polarizability: 19.962145 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1820652
• LogD (pH = 7.4): 3.1821342

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%