2-{3-[(methylamino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 57201
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C1CN(CC(C1)CNC)CCO
• Canonical SMILES: CNCC1CCCN(C1)CCO
• InChI: InChI=1S/C9H20N2O/c1-10-7-9-3-2-4-11(8-9)5-6-12/h9-10,12H,2-8H2,1H3
• InChIKey: XPFVLMOQKPPFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(methylamino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[(methylamino)methyl]piperidin-1-yl}ethanol
• Synonyms: 2-(3-[(Methylamino)methyl]piperidin-1-yl)ethanol; 2-{3-[(Methylamino)methyl]piperidin-1-yl}ethanol

Database IDs

• CAS Number: 915919-93-6
• MDL Number: MFCD08691459
• PubChem SID: 162061964
• PubChem CID: 45791048

CALCULATED PROPERTIES

• Acid pKa: 15.593253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.0003834
• LogD (pH = 7.4): -3.9426587
• Log P: -0.35401687
• Molar Refractivity: 51.156 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H20N2O

DETAILS

Sigma Aldrich - CBR00394

Other Notes
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Legal Information
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