1-amino-3-(4-methylpiperidin-1-yl)propan-2-ol

• ChemBase ID: 272675
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CC(O)CN)CCC(CC1)C
• Canonical SMILES: NCC(CN1CCC(CC1)C)O
• InChI: InChI=1S/C9H20N2O/c1-8-2-4-11(5-3-8)7-9(12)6-10/h8-9,12H,2-7,10H2,1H3
• InChIKey: YGYKZDYJRMQTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-methylpiperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-methylpiperidin-1-yl)propan-2-ol
• Synonyms: 1-amino-3-(4-methylpiperidin-1-yl)propan-2-ol

Database IDs

• MDL Number: MFCD09735090
• PubChem SID: 164328585
• PubChem CID: 16788328

CALCULATED PROPERTIES

• Acid pKa: 14.533428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.922544
• LogD (pH = 7.4): -3.4347138
• Log P: -0.09976406
• Molar Refractivity: 50.591 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.443

Product Information

• Purity: 95%