1-[4-(morpholin-4-yl)phenyl]ethan-1-amine

• ChemBase ID: 31064
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2ccc(cc2)C(N)C)CCOCC1
• Canonical SMILES: CC(c1ccc(cc1)N1CCOCC1)N
• InChI: InChI=1S/C12H18N2O/c1-10(13)11-2-4-12(5-3-11)14-6-8-15-9-7-14/h2-5,10H,6-9,13H2,1H3
• InChIKey: NQOHGGYEBXCWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholin-4-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(morpholin-4-yl)phenyl]ethanamine
• Synonyms: 1-[4-(morpholin-4-yl)phenyl]ethan-1-amine; 1-[4-(4-morpholinyl)phenyl]ethanamine; 1-(4-Morpholin-4-yl-phenyl)-ethylamine

Database IDs

• CAS Number: 728024-36-0
• MDL Number: MFCD04970998
• PubChem SID: 160994371
• PubChem CID: 4912810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6074001
• LogD (pH = 7.4): -0.9427282
• Log P: 1.4051327
• Molar Refractivity: 62.4533 cm^3
• Polarizability: 24.008228 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.859

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%