2-[(1,2,5-trimethylpiperidin-4-yl)amino]butan-1-ol

• ChemBase ID: 30025
• Molecular Formular: C12H26N2O
• Molecular Mass: 214.34764
• Monoisotopic Mass: 214.20451346
• SMILES: N1(CC(C(CC1C)NC(CO)CC)C)C
• Canonical SMILES: CCC(NC1CC(C)N(CC1C)C)CO
• InChI: InChI=1S/C12H26N2O/c1-5-11(8-15)13-12-6-10(3)14(4)7-9(12)2/h9-13,15H,5-8H2,1-4H3
• InChIKey: DIQREXVGAWIWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2,5-trimethylpiperidin-4-yl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(1,2,5-trimethylpiperidin-4-yl)amino]butan-1-ol
• Synonyms: 2-(1,2,5-Trimethyl-piperidin-4-ylamino)-butan-1-ol

Database IDs

• MDL Number: MFCD00780999
• PubChem SID: 160993332
• PubChem CID: 6486630

CALCULATED PROPERTIES

• Acid pKa: 15.120834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5866385
• LogD (pH = 7.4): -2.4963725
• Log P: 0.97882164
• Molar Refractivity: 64.2148 cm^3
• Polarizability: 25.783579 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