2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-amine

• ChemBase ID: 30802
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N1(CCC(CC1)CCN)C(C)C
• Canonical SMILES: NCCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C10H22N2/c1-9(2)12-7-4-10(3-6-11)5-8-12/h9-10H,3-8,11H2,1-2H3
• InChIKey: MWNKNYOIYZJMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-(1-isopropylpiperidin-4-yl)ethanamine
• Synonyms: 2-(1-isopropylpiperidin-4-yl)ethanamine; 2-(1-Isopropyl-piperidin-4-yl)-ethylamine

Database IDs

• CAS Number: 132740-59-1
• MDL Number: MFCD09802309
• PubChem SID: 160994109
• PubChem CID: 21643903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.4747868
• LogD (pH = 7.4): -4.0834513
• Log P: 1.001946
• Molar Refractivity: 54.0333 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
• TSCA Listed: false