3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-amine

• ChemBase ID: 309558
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(C[C@H](O[C@H](C1)C)C)CCCN
• Canonical SMILES: NCCCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C9H20N2O/c1-8-6-11(5-3-4-10)7-9(2)12-8/h8-9H,3-7,10H2,1-2H3/t8-,9+
• InChIKey: NIFZHABTMWBHTG-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-amine
• IUPAC Traditional name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-amine
• Synonyms: 3-[cis-2,6-dimethyl-4-morpholinyl]-1-propanamine

Database IDs

• CAS Number: 857070-96-3
• MDL Number: MFCD18381930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.77784
• LogD (pH = 7.4): -2.7821095
• Log P: 0.06779499
• Molar Refractivity: 50.7154 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 38.49 Å^2