3-(morpholin-4-ylmethyl)aniline

• ChemBase ID: 15166
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(CN2CCOCC2)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C11H16N2O/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2
• InChIKey: IHHKTIKNEDOMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)aniline; 3-[(morpholin-4-yl)methyl]aniline
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)aniline
• Synonyms: 3-Morpholin-4-ylmethyl-phenylamine; 3-(morpholin-4-ylmethyl)aniline; 3-(Morpholin-4-ylmethyl)aniline 95%; 3-(morpholinomethyl)aniline

Database IDs

• CAS Number: 123207-48-7
• MDL Number: MFCD03074538
• PubChem SID: 160978473
• PubChem CID: 1096406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88882506
• LogD (pH = 7.4): 0.6332286
• Log P: 0.86721617
• Molar Refractivity: 58.3756 cm^3
• Polarizability: 22.16626 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-142°C; 69 - 71°C
• Partition Coefficient: 0.886
• Hydrophobicity(logP): 0.662

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%