methyl({[3-(pyrimidin-5-yl)phenyl]methyl})amine

• ChemBase ID: 91230
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: N(Cc1cc(ccc1)c1cncnc1)C
• Canonical SMILES: CNCc1cccc(c1)c1cncnc1
• InChI: InChI=1S/C12H13N3/c1-13-6-10-3-2-4-11(5-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3
• InChIKey: AKWRDWWCLOUCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(pyrimidin-5-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(pyrimidin-5-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-3-(pyrimidin-5-yl)benzylamine 97%

Database IDs

• CAS Number: 852431-03-9
• MDL Number: MFCD08060515
• PubChem SID: 162077934
• PubChem CID: 7164611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9455968
• LogD (pH = 7.4): -1.0394285
• Log P: 1.2553097
• Molar Refractivity: 61.1065 cm^3
• Polarizability: 24.779535 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive