3-[2-(morpholin-4-yl)ethoxy]aniline

• ChemBase ID: 18284
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: N1(CCOc2cc(N)ccc2)CCOCC1
• Canonical SMILES: Nc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C12H18N2O2/c13-11-2-1-3-12(10-11)16-9-6-14-4-7-15-8-5-14/h1-3,10H,4-9,13H2
• InChIKey: KFOWCFUJSYGZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(morpholin-4-yl)ethoxy]aniline
• IUPAC Traditional name: 3-[2-(morpholin-4-yl)ethoxy]aniline
• Synonyms: 3-(2-Morpholin-4-yl-ethoxy)-phenylamine; 3-(2-morpholin-4-ylethoxy)aniline; 3-(2-Morpholin-4-ylethoxy)aniline 95%

Database IDs

• CAS Number: 112677-72-2
• MDL Number: MFCD06797242
• PubChem SID: 160981591
• PubChem CID: 6486616

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48271742
• LogD (pH = 7.4): 0.70066947
• Log P: 0.7867927
• Molar Refractivity: 64.3152 cm^3
• Polarizability: 24.68325 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%