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

• ChemBase ID: 271350
• Molecular Formular: C10H22N2O
• Molecular Mass: 186.29448
• Monoisotopic Mass: 186.17321333
• SMILES: N1(CC(O)C)CCC(CC1)CNC
• Canonical SMILES: CNCC1CCN(CC1)CC(O)C
• InChI: InChI=1S/C10H22N2O/c1-9(13)8-12-5-3-10(4-6-12)7-11-2/h9-11,13H,3-8H2,1-2H3
• InChIKey: GCXNFWJZMDDBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18302420
• PubChem SID: 164327260
• PubChem CID: 54592605

CALCULATED PROPERTIES

• Acid pKa: 15.287683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.5857654
• LogD (pH = 7.4): -4.972499
• Log P: 0.021001417
• Molar Refractivity: 55.6736 cm^3
• Polarizability: 22.094809 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%