N,N-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-7-amine

• ChemBase ID: 284898
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1c2c(NCCO2)ccc1N(C)C
• Canonical SMILES: CN(c1ccc2c(c1)OCCN2)C
• InChI: InChI=1S/C10H14N2O/c1-12(2)8-3-4-9-10(7-8)13-6-5-11-9/h3-4,7,11H,5-6H2,1-2H3
• InChIKey: UBRIHYSSFWNSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-7-amine
• IUPAC Traditional name: N,N-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-7-amine
• Synonyms: N,N-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-7-amine

Database IDs

• MDL Number: MFCD20731170
• PubChem SID: 180670429
• PubChem CID: 56828057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36077252
• LogD (pH = 7.4): 1.1911992
• Log P: 1.2248716
• Molar Refractivity: 55.1746 cm^3
• Polarizability: 19.918365 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%