(2,2-dimethylpropyl)[(1R)-1-phenyl-2-(piperidin-1-yl)ethyl]amine

• ChemBase ID: 302550
• Molecular Formular: C18H30N2
• Molecular Mass: 274.4442
• Monoisotopic Mass: 274.24089897
• SMILES: CC(C)(C)CN[C@@H](CN1CCCCC1)c1ccccc1
• Canonical SMILES: CC(CN[C@H](c1ccccc1)CN1CCCCC1)(C)C
• InChI: InChI=1S/C18H30N2/c1-18(2,3)15-19-17(16-10-6-4-7-11-16)14-20-12-8-5-9-13-20/h4,6-7,10-11,17,19H,5,8-9,12-15H2,1-3H3/t17-/m0/s1
• InChIKey: RUWFXOINQANLGF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethylpropyl)[(1R)-1-phenyl-2-(piperidin-1-yl)ethyl]amine
• IUPAC Traditional name: (2,2-dimethylpropyl)[(1R)-1-phenyl-2-(piperidin-1-yl)ethyl]amine
• Synonyms: (R)-N-(2,2-Dimethylpropyl)-1-phenyl-1-(1-piperidinyl)ethylamine; (R)-(-)-N-Neopentyl-1-phenyl-2-(1-piperidinyl)ethylamine; (R)-(-)-N-新戊基-1-苯基-2-(1-吡啶烷)乙胺

Database IDs

• CAS Number: 153837-28-6
• MDL Number: MFCD06795639
• Beilstein Number: 6957993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1596392
• LogD (pH = 7.4): 1.7635341
• Log P: 4.0826764
• Molar Refractivity: 87.2796 cm^3
• Polarizability: 34.834698 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C
• Optical Rotation: -90 (c=1 in methanol)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%