2-(4-methoxypiperidin-1-yl)ethan-1-amine

• ChemBase ID: 235619
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CCC(CC1)OC)CCN
• Canonical SMILES: NCCN1CCC(CC1)OC
• InChI: InChI=1S/C8H18N2O/c1-11-8-2-5-10(6-3-8)7-4-9/h8H,2-7,9H2,1H3
• InChIKey: MGVNXMVJHBHTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxypiperidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxypiperidin-1-yl)ethanamine
• Synonyms: 2-(4-methoxypiperidin-1-yl)ethan-1-amine; 2-(4-methoxypiperidin-1-yl)ethanamine

Database IDs

• CAS Number: 911300-69-1
• MDL Number: MFCD06408770
• PubChem SID: 164291529
• PubChem CID: 4712035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.0829105
• LogD (pH = 7.4): -2.864061
• Log P: -0.6456283
• Molar Refractivity: 46.4134 cm^3
• Polarizability: 18.481222 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.619

Product Information

• Purity: .97; 95%