4-[(1-methylpiperidin-4-yl)methoxy]aniline

• ChemBase ID: 298124
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: CN1CCC(CC1)COc1ccc(cc1)N
• Canonical SMILES: CN1CCC(CC1)COc1ccc(cc1)N
• InChI: InChI=1S/C13H20N2O/c1-15-8-6-11(7-9-15)10-16-13-4-2-12(14)3-5-13/h2-5,11H,6-10,14H2,1H3
• InChIKey: WZRKMUXDLMLRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methylpiperidin-4-yl)methoxy]aniline
• IUPAC Traditional name: 4-[(1-methylpiperidin-4-yl)methoxy]aniline
• Synonyms: 4-(1-Methyl-4-piperidinylmethoxy)aniline; 4-(1-甲基-4-哌啶基甲氧基)苯胺

Database IDs

• CAS Number: 902454-26-6
• MDL Number: MFCD09909628
• PubChem SID: 180683655
• PubChem CID: 11564798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9633133
• LogD (pH = 7.4): -0.3631263
• Log P: 1.4740555
• Molar Refractivity: 67.4907 cm^3
• Polarizability: 25.841934 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%