3-chloro-4-(morpholin-4-yl)aniline

• ChemBase ID: 12741
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1c(c(cc(c1)N)Cl)N1CCOCC1
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCOCC1
• InChI: InChI=1S/C10H13ClN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: BBUAXVLPFRRBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(morpholin-4-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(morpholin-4-yl)aniline
• Synonyms: 3-chloro-4-morpholinoaniline; 3-Chloro-4-morpholin-4-yl-phenylamine; N-(4-Amino-2-chlorophenyl)morpholine

Database IDs

• CAS Number: 55048-24-3
• MDL Number: MFCD00047411
• PubChem SID: 160976048
• PubChem CID: 108661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5077131
• LogD (pH = 7.4): 1.6359972
• Log P: 1.637908
• Molar Refractivity: 59.0663 cm^3
• Polarizability: 21.821178 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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