[3-(2-methylmorpholine-4-carbonyl)phenyl]methanamine

• ChemBase ID: 263958
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)c2cc(CN)ccc2)CC(OCC1)C
• Canonical SMILES: NCc1cccc(c1)C(=O)N1CCOC(C1)C
• InChI: InChI=1S/C13H18N2O2/c1-10-9-15(5-6-17-10)13(16)12-4-2-3-11(7-12)8-14/h2-4,7,10H,5-6,8-9,14H2,1H3
• InChIKey: SZQJRVSQWKXAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09813912
• PubChem SID: 164319868
• PubChem CID: 20117860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3125231
• LogD (pH = 7.4): -1.0069208
• Log P: 0.59508127
• Molar Refractivity: 66.8965 cm^3
• Polarizability: 25.693356 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%