4-(3-aminopropoxy)-1-methylpiperidine

• ChemBase ID: 71475
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C1N(CCC(C1)OCCCN)C
• Canonical SMILES: NCCCOC1CCN(CC1)C
• InChI: InChI=1S/C9H20N2O/c1-11-6-3-9(4-7-11)12-8-2-5-10/h9H,2-8,10H2,1H3
• InChIKey: HGEPLOCABPMNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropoxy)-1-methylpiperidine
• IUPAC Traditional name: 4-(3-aminopropoxy)-1-methylpiperidine
• Synonyms: {3-[(1-Methylpiperidin-4-yl)oxy]propyl}amine; 3-[(1-methyl-4-piperidinyl)oxy]-1-propanamine

Database IDs

• CAS Number: 1171770-24-3
• MDL Number: MFCD12827459
• PubChem SID: 162037061
• PubChem CID: 44122727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.806776
• LogD (pH = 7.4): -4.7491965
• Log P: -0.5856685
• Molar Refractivity: 51.2788 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT