4-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine

• ChemBase ID: 285892
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c12N(CCOc2ccc(c1)N)C
• Canonical SMILES: Nc1ccc2c(c1)N(C)CCO2
• InChI: InChI=1S/C9H12N2O/c1-11-4-5-12-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10H2,1H3
• InChIKey: ZTBQQMRMUWBAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
• Synonyms: 4-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine

Database IDs

• MDL Number: MFCD11557839
• PubChem SID: 180671423
• PubChem CID: 22598422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6126859
• LogD (pH = 7.4): 0.9174633
• Log P: 0.9231675
• Molar Refractivity: 49.6812 cm^3
• Polarizability: 18.077816 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%