3-[methyl(piperidin-4-yl)amino]propan-1-ol

• ChemBase ID: 275380
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1CCC(N(CCCO)C)CC1
• Canonical SMILES: OCCCN(C1CCNCC1)C
• InChI: InChI=1S/C9H20N2O/c1-11(7-2-8-12)9-3-5-10-6-4-9/h9-10,12H,2-8H2,1H3
• InChIKey: RSMGBDMEDZHITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(piperidin-4-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[methyl(piperidin-4-yl)amino]propan-1-ol
• Synonyms: 3-[methyl(piperidin-4-yl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD12086828
• PubChem SID: 164331290
• PubChem CID: 12019499

CALCULATED PROPERTIES

• Acid pKa: 15.933375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.384129
• LogD (pH = 7.4): -4.2046113
• Log P: -0.79621464
• Molar Refractivity: 51.3022 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): -0.497

Product Information

• Purity: 95%