{3-[(2-methylmorpholin-4-yl)methyl]phenyl}methanamine

• ChemBase ID: 263677
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2cc(CN)ccc2)CC(OCC1)C
• Canonical SMILES: NCc1cccc(c1)CN1CCOC(C1)C
• InChI: InChI=1S/C13H20N2O/c1-11-9-15(5-6-16-11)10-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,8-10,14H2,1H3
• InChIKey: QEQIEYOHDKYEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-methylmorpholin-4-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(2-methylmorpholin-4-yl)methyl]phenyl}methanamine
• Synonyms: {3-[(2-methylmorpholin-4-yl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09738218
• PubChem SID: 164319587
• PubChem CID: 16791420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4520454
• LogD (pH = 7.4): -1.0074109
• Log P: 1.2384856
• Molar Refractivity: 66.5674 cm^3
• Polarizability: 26.246592 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%