4-(morpholin-4-ylmethyl)aniline

• ChemBase ID: 13384
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N1(Cc2ccc(N)cc2)CCOCC1
• Canonical SMILES: Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C11H16N2O/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-4H,5-9,12H2
• InChIKey: WNYFVEFUHMDIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-ylmethyl)aniline; 4-[(morpholin-4-yl)methyl]aniline
• IUPAC Traditional name: 4-(morpholin-4-ylmethyl)aniline
• Synonyms: 4-(morpholinomethyl)aniline; 4-(4-Morpholinylmethyl)benzenamine; 4-(4-Aminobenzyl)morpholine; 4-(4-Morpholinylmethyl)aniline; 4-(Morpholin-4-ylmethyl)phenylamine; 4-Morpholinomethylphenylamine; 4-Morpholinomethylaniline; 4-Morpholin-4-ylmethyl-phenylamine; 4-(morpholin-4-ylmethyl)aniline

Database IDs

• CAS Number: 51013-67-3
• MDL Number: MFCD03659020
• PubChem SID: 160976691
• PubChem CID: 776851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8303602
• LogD (pH = 7.4): 0.6579287
• Log P: 0.86721617
• Molar Refractivity: 58.3756 cm^3
• Polarizability: 22.166222 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.662

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - M723770

An aniline derivative used in the preparation of tyrosine kinase inhibitors.

REFERENCES

• Lin, R. et al.: Bioorg. Med. Chem. Lett., 19, 2333 (2009)
• Brasca, M. et al.: J. Med. Chem., 52. 5152 (2009)