(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanamine

• ChemBase ID: 77939
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: N1(c2ccccc2OC(C1)CN)C
• Canonical SMILES: NCC1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C10H14N2O/c1-12-7-8(6-11)13-10-5-3-2-4-9(10)12/h2-5,8H,6-7,11H2,1H3
• InChIKey: VPYSMSLDVAQICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanamine
• IUPAC Traditional name: (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanamine
• Synonyms: (4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methylamine; (3,4-Dihydro-4-methyl-2H-1,4-benzoxazin-2-yl)methylamine; 2-(Aminomethyl)-3,4-dihydro-4-methyl-2H-1,4-benzoxazine

Database IDs

• CAS Number: 282520-55-2
• MDL Number: MFCD11841068
• PubChem SID: 162042780
• PubChem CID: 15550374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8709662
• LogD (pH = 7.4): -0.51096845
• Log P: 1.0148767
• Molar Refractivity: 52.6008 cm^3
• Polarizability: 20.3091 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%