3-(morpholin-4-yl)aniline

• ChemBase ID: 54273
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1c(cc(cc1)N)N1CCOCC1
• Canonical SMILES: Nc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C10H14N2O/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7,11H2
• InChIKey: ZJWLMZURLIHVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)aniline
• IUPAC Traditional name: 3-(morpholin-4-yl)aniline
• Synonyms: 3-Morpholin-4-yl-aniline; 3-morpholin-4-ylaniline; 3-morpholinoaniline; 3-(4-Morpholinyl)aniline; 3-(morpholin-4-yl)aniline; 4-(3-Aminophenyl)morpholine; 3-(Morpholin-4-yl)aniline 97+%

Database IDs

• CAS Number: 159724-40-0
• MDL Number: MFCD03197165
• PubChem SID: 162059036
• PubChem CID: 847768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92939466
• LogD (pH = 7.4): 1.0323766
• Log P: 1.0338633
• Molar Refractivity: 54.2615 cm^3
• Polarizability: 19.935999 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 117-121°C
• Hydrophobicity(logP): 0.371

Safety Information

• Storage Warning: Harmful/Toxic; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%