2-{[2-(aminomethyl)morpholin-4-yl]methyl}-6-tert-butylphenol

• ChemBase ID: 342947
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: c1(c(CN2CC(OCC2)CN)cccc1C(C)(C)C)O
• Canonical SMILES: NCC1OCCN(C1)Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-16(2,3)14-6-4-5-12(15(14)19)10-18-7-8-20-13(9-17)11-18/h4-6,13,19H,7-11,17H2,1-3H3
• InChIKey: LBEBBUFEGDURQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(aminomethyl)morpholin-4-yl]methyl}-6-tert-butylphenol
• IUPAC Traditional name: 2-{[2-(aminomethyl)morpholin-4-yl]methyl}-6-tert-butylphenol
• Synonyms: 2-{[2-(aminomethyl)morpholin-4-yl]methyl}-6-tert-butylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.096935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8381199
• LogD (pH = 7.4): 0.17933597
• Log P: 1.512873
• Molar Refractivity: 81.942 cm^3
• Polarizability: 32.28699 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -0.87
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 4