2-[1-(propan-2-yl)piperidin-2-yl]ethan-1-amine

• ChemBase ID: 71808
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C1N(C(CCC1)CCN)C(C)C
• Canonical SMILES: NCCC1CCCCN1C(C)C
• InChI: InChI=1S/C10H22N2/c1-9(2)12-8-4-3-5-10(12)6-7-11/h9-10H,3-8,11H2,1-2H3
• InChIKey: XFKFFPYPUQJYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)piperidin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-(1-isopropylpiperidin-2-yl)ethanamine
• Synonyms: [2-(1-Isopropylpiperidin-2-yl)ethyl]amine; 2-(1-isopropylpiperidin-2-yl)ethanamine

Database IDs

• CAS Number: 915922-79-1
• MDL Number: MFCD08059849
• PubChem SID: 162037179
• PubChem CID: 44827681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.8231006
• LogD (pH = 7.4): -2.8662071
• Log P: 1.1366615
• Molar Refractivity: 53.7829 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT