5-chloro-2-(2,6-dimethylmorpholin-4-yl)aniline

• ChemBase ID: 279853
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(c2c(cc(cc2)Cl)N)CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1N)Cl
• InChI: InChI=1S/C12H17ClN2O/c1-8-6-15(7-9(2)16-8)12-4-3-10(13)5-11(12)14/h3-5,8-9H,6-7,14H2,1-2H3
• InChIKey: VGTBDTRAZIEEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2,6-dimethylmorpholin-4-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(2,6-dimethylmorpholin-4-yl)aniline
• Synonyms: 5-chloro-2-(2,6-dimethylmorpholin-4-yl)aniline

Database IDs

• MDL Number: MFCD08444983
• PubChem SID: 164335763
• PubChem CID: 16228409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4689822
• LogD (pH = 7.4): 2.471032
• Log P: 2.471058
• Molar Refractivity: 67.9039 cm^3
• Polarizability: 25.479614 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%