(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)dimethylamine

• ChemBase ID: 238453
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: O1c2c(NCC1CN(C)C)cccc2
• Canonical SMILES: CN(CC1CNc2c(O1)cccc2)C
• InChI: InChI=1S/C11H16N2O/c1-13(2)8-9-7-12-10-5-3-4-6-11(10)14-9/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: SXSPDHMTKDSZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)dimethylamine
• IUPAC Traditional name: (3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)dimethylamine
• Synonyms: (3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)dimethylamine

Database IDs

• MDL Number: MFCD11155331
• PubChem SID: 164294363
• PubChem CID: 21063043

CALCULATED PROPERTIES

• Acid pKa: 18.339697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5796509
• LogD (pH = 7.4): 0.1887473
• Log P: 1.1952393
• Molar Refractivity: 58.4353 cm^3
• Polarizability: 22.153744 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%