methyl({[3-(pyrimidin-2-yl)phenyl]methyl})amine

• ChemBase ID: 75928
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(nccc1)c1cccc(c1)CNC
• Canonical SMILES: CNCc1cccc(c1)c1ncccn1
• InChI: InChI=1S/C12H13N3/c1-13-9-10-4-2-5-11(8-10)12-14-6-3-7-15-12/h2-8,13H,9H2,1H3
• InChIKey: AHOVMAYXXRVWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(pyrimidin-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(pyrimidin-2-yl)phenyl]methyl})amine
• Synonyms: N-methyl-3-pyrimidin-2-ylbenzylamine; N-[3-(Pyrimidin-2-yl)benzyl]methylamine; 2-{3-[(Methylamino)methyl]phenyl}pyrimidine; N-Methyl-3-(pyrimidin-2-yl)benzylamine 97%

Database IDs

• CAS Number: 886851-49-6
• MDL Number: MFCD09702386
• PubChem SID: 162040846
• PubChem CID: 24229568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3815908
• LogD (pH = 7.4): -0.30533782
• Log P: 1.9220874
• Molar Refractivity: 71.3814 cm^3
• Polarizability: 24.067282 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Toxic

Product Information

• Purity: 97%