2-{4-[(methylamino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 58113
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C1CN(CCC1CNC)CCO
• Canonical SMILES: CNCC1CCN(CC1)CCO
• InChI: InChI=1S/C9H20N2O/c1-10-8-9-2-4-11(5-3-9)6-7-12/h9-10,12H,2-8H2,1H3
• InChIKey: RXCPBQXAPWOOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(methylamino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(methylamino)methyl]piperidin-1-yl}ethanol
• Synonyms: 2-{4-[(Methylamino)methyl]piperidin-1-yl}ethanol; 2-{4-[(methylamino)methyl]piperidin-1-yl}ethan-1-ol

Database IDs

• CAS Number: 915923-96-5
• MDL Number: MFCD08691461
• PubChem SID: 162062876
• PubChem CID: 28063525

CALCULATED PROPERTIES

• Acid pKa: 15.59326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.904697
• LogD (pH = 7.4): -5.1065483
• Log P: -0.39557362
• Molar Refractivity: 51.2548 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.547

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%