4-{[2-(2-aminoethoxy)phenyl]methyl}morpholine dihydrochloride

• ChemBase ID: 15805
• Molecular Formular: C13H22Cl2N2O2
• Molecular Mass: 309.23198
• Monoisotopic Mass: 308.10583331
• SMILES: C(c1c(cccc1)OCCN)N1CCOCC1.Cl.Cl
• Canonical SMILES: NCCOc1ccccc1CN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2O2.2ClH/c14-5-8-17-13-4-2-1-3-12(13)11-15-6-9-16-10-7-15;;/h1-4H,5-11,14H2;2*1H
• InChIKey: VEWVOQWHJPAPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-aminoethoxy)phenyl]methyl}morpholine dihydrochloride
• IUPAC Traditional name: 4-{[2-(2-aminoethoxy)phenyl]methyl}morpholine dihydrochloride
• Synonyms: {2-[2-(Morpholin-4-ylmethyl)phenoxy]ethyl}amine dihydrochloride

Database IDs

• MDL Number: MFCD06801122
• PubChem SID: 160979112
• PubChem CID: 45075054

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1620328
• LogD (pH = 7.4): -1.1549817
• Log P: 0.7414871
• Molar Refractivity: 68.0882 cm^3
• Polarizability: 26.908308 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false