[1-(2-methoxyethyl)piperidin-4-yl]methanamine

• ChemBase ID: 118320
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CCC(CC1)CN)CCOC
• Canonical SMILES: NCC1CCN(CC1)CCOC
• InChI: InChI=1S/C9H20N2O/c1-12-7-6-11-4-2-9(8-10)3-5-11/h9H,2-8,10H2,1H3
• InChIKey: DVRUPOLTRICBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methoxyethyl)piperidin-4-yl]methanamine
• IUPAC Traditional name: [1-(2-methoxyethyl)piperidin-4-yl]methanamine
• Synonyms: [1-(2-methoxyethyl)piperidin-4-yl]methanamine; 1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine; {[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine

Database IDs

• CAS Number: 956722-57-9
• MDL Number: MFCD09864265
• PubChem SID: 162090057
• PubChem CID: 28063523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.5482
• LogD (pH = 7.4): -4.7345223
• Log P: -0.1850275
• Molar Refractivity: 51.2314 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.012
• Hydrophobicity(logP): 0.196

Product Information

• Purity: 95%; 95+%