[(4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl](methyl)amine

• ChemBase ID: 250550
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2c(OC(C1)CNC)cccc2)CC
• Canonical SMILES: CNCC1CN(CC)c2c(O1)cccc2
• InChI: InChI=1S/C12H18N2O/c1-3-14-9-10(8-13-2)15-12-7-5-4-6-11(12)14/h4-7,10,13H,3,8-9H2,1-2H3
• InChIKey: SRHOYMFCVAJPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl](methyl)amine
• Synonyms: N-[(4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]-N-methylamine

Database IDs

• MDL Number: MFCD07366431
• PubChem SID: 164306460
• PubChem CID: 16226780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3449949
• LogD (pH = 7.4): -0.14291191
• Log P: 1.804265
• Molar Refractivity: 62.124 cm^3
• Polarizability: 23.99725 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%