(1,3-benzoxazol-2-ylmethyl)(methyl)amine

• ChemBase ID: 237911
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c(oc2c1cccc2)CNC
• Canonical SMILES: CNCc1nc2c(o1)cccc2
• InChI: InChI=1S/C9H10N2O/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3
• InChIKey: NFGYJXAQDDQWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-benzoxazol-2-ylmethyl)(methyl)amine; [(1,3-benzoxazol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: (1,3-benzoxazol-2-ylmethyl)(methyl)amine
• Synonyms: (1,3-benzoxazol-2-ylmethyl)methylamine; (1,3-benzoxazol-2-ylmethyl)(methyl)amine

Database IDs

• CAS Number: 136727-12-3
• MDL Number: MFCD09038216
• PubChem SID: 164293821
• PubChem CID: 15675902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.320706
• LogD (pH = 7.4): 0.39282614
• Log P: 0.95138067
• Molar Refractivity: 45.2981 cm^3
• Polarizability: 19.051846 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.783

Product Information

• Purity: 95%; 98%