3-[2-(propan-2-yl)phenoxy]piperidine

• ChemBase ID: 297716
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C(C)(C)c1c(OC2CNCCC2)cccc1
• Canonical SMILES: CC(c1ccccc1OC1CCCNC1)C
• InChI: InChI=1S/C14H21NO/c1-11(2)13-7-3-4-8-14(13)16-12-6-5-9-15-10-12/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3
• InChIKey: DFJMRKMGDKDNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propan-2-yl)phenoxy]piperidine
• IUPAC Traditional name: 3-(2-isopropylphenoxy)piperidine
• Synonyms: 3-(2-Isopropylphenoxy)piperidine; 3-(2-异丙基苯氧基)哌啶

Database IDs

• CAS Number: 902837-35-8
• MDL Number: MFCD08061106
• PubChem SID: 180683247
• PubChem CID: 44721294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.007616384
• LogD (pH = 7.4): 1.1057913
• Log P: 3.1617448
• Molar Refractivity: 66.6476 cm^3
• Polarizability: 26.482681 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A