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

• ChemBase ID: 47812
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(N2CCOCC2)c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C11H16N2O/c1-9-8-10(12)2-3-11(9)13-4-6-14-7-5-13/h2-3,8H,4-7,12H2,1H3
• InChIKey: KNOTXXUXSBIPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(morpholin-4-yl)aniline
• IUPAC Traditional name: 3-methyl-4-(morpholin-4-yl)aniline
• Synonyms: 3-Methyl-4-(4-morpholinyl)aniline; 3-Methyl-4-morpholinoaniline

Database IDs

• CAS Number: 112900-82-0
• MDL Number: MFCD09755865
• PubChem SID: 162052575
• PubChem CID: 10607787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8838905
• LogD (pH = 7.4): 1.5276085
• Log P: 1.5472846
• Molar Refractivity: 59.3027 cm^3
• Polarizability: 21.699408 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%