[(4-chlorophenyl)(pyrimidin-2-yl)methyl](methyl)amine

• ChemBase ID: 234876
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: c1(C(c2ccc(cc2)Cl)NC)ncccn1
• Canonical SMILES: CNC(c1ncccn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3/c1-14-11(12-15-7-2-8-16-12)9-3-5-10(13)6-4-9/h2-8,11,14H,1H3
• InChIKey: USFVRQPENBTQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)(pyrimidin-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)(pyrimidin-2-yl)methyl](methyl)amine
• Synonyms: [(4-chlorophenyl)(pyrimidin-2-yl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD12762840
• PubChem SID: 164290786
• PubChem CID: 56924373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.306964
• LogD (pH = 7.4): 2.427874
• Log P: 2.5018713
• Molar Refractivity: 64.6437 cm^3
• Polarizability: 25.19429 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%