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

• ChemBase ID: 31051
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CC(O)CN)CC(CCC1)C
• Canonical SMILES: NCC(CN1CCCC(C1)C)O
• InChI: InChI=1S/C9H20N2O/c1-8-3-2-4-11(6-8)7-9(12)5-10/h8-9,12H,2-7,10H2,1H3
• InChIKey: KPCLAQXYYFURIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00776902
• PubChem SID: 160994358
• PubChem CID: 3161650

CALCULATED PROPERTIES

• Acid pKa: 14.533505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.3908653
• LogD (pH = 7.4): -3.0354912
• Log P: -0.021810327
• Molar Refractivity: 50.514 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false