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

• ChemBase ID: 90312
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(c2ccc(cc2)CNC)oc(n1)C
• Canonical SMILES: CNCc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-14-11(15-8)10-5-3-9(4-6-10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: PBJZWGQLXKZEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl})amine
• Synonyms: N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzylamine; N-Methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylamine; 2-{4-[Methyl(aminomethyl)]phenyl}-5-methyl-1,3,4-oxadiazole 95%

Database IDs

• CAS Number: 944450-83-3
• MDL Number: MFCD11109326
• PubChem SID: 162077132
• PubChem CID: 26343642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.498828
• LogD (pH = 7.4): -1.3399838
• Log P: 0.66086936
• Molar Refractivity: 69.7739 cm^3
• Polarizability: 22.68225 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%