methyl({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine

• ChemBase ID: 91178
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(c2ccc(cc2)CNC)nc(o1)C
• Canonical SMILES: CNCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-11(14-15-8)10-5-3-9(4-6-10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: RRWDXYWBTQVTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzylamine 97%; N-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]amine

Database IDs

• CAS Number: 857283-77-3
• MDL Number: MFCD07772819
• PubChem SID: 162077882
• PubChem CID: 7162070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.383776
• LogD (pH = 7.4): -0.13838923
• Log P: 1.8810043
• Molar Refractivity: 69.7739 cm^3
• Polarizability: 22.680002 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Store under Argon

Product Information

• Purity: 97%