methyl({[4-(pyrimidin-2-yl)phenyl]methyl})amine

• ChemBase ID: 75902
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(nccc1)c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C12H13N3/c1-13-9-10-3-5-11(6-4-10)12-14-7-2-8-15-12/h2-8,13H,9H2,1H3
• InChIKey: DIWVUAYHEYROLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(pyrimidin-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(pyrimidin-2-yl)phenyl]methyl})amine
• Synonyms: N-methyl-4-pyrimidin-2-ylbenzylamine; N-Methyl-4-(pyrimidin-2-yl)benzylamine

Database IDs

• CAS Number: 886851-48-5
• MDL Number: MFCD09702382
• PubChem SID: 162040820
• PubChem CID: 24229561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3511257
• LogD (pH = 7.4): -0.13574429
• Log P: 1.9220874
• Molar Refractivity: 71.3814 cm^3
• Polarizability: 24.067001 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49.5-54.9°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%