2-benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one

• ChemBase ID: 147697
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: CCC(Cc1ccccc1)(C(=O)c1ccc(cc1)N1CCOCC1)N(C)C
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)N1CCOCC1)(N(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3
• InChIKey: UHFFVFAKEGKNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one
• IUPAC Traditional name: 2-benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one
• Synonyms: 2-Benzyl-2-(dimethylamino)-4′-morpholinobutyrophenone; 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone; 2-苄基-2-二甲基氨基-1-(4-吗啉苯基)丁酮

Database IDs

• CAS Number: 119313-12-1
• EC Number: 404-360-3
• MDL Number: MFCD00191775
• PubChem SID: 162241882; 24865321
• PubChem CID: 86171

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.178827
• LogD (pH = 7.4): 3.9178019
• Log P: 4.4923143
• Molar Refractivity: 111.7431 cm^3
• Polarizability: 42.879776 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: EL7755000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C23H30N2O2

DETAILS

Sigma Aldrich - 405647

Packaging
25, 100 g in poly bottle