[2-(3,5-dimethylpiperidin-1-yl)ethyl](propan-2-yl)amine

• ChemBase ID: 25128
• Molecular Formular: C12H26N2
• Molecular Mass: 198.34824
• Monoisotopic Mass: 198.20959884
• SMILES: N1(CC(CC(C1)C)C)CCNC(C)C
• Canonical SMILES: CC1CN(CCNC(C)C)CC(C1)C
• InChI: InChI=1S/C12H26N2/c1-10(2)13-5-6-14-8-11(3)7-12(4)9-14/h10-13H,5-9H2,1-4H3
• InChIKey: SXKFQRVOTMKEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethylpiperidin-1-yl)ethyl](propan-2-yl)amine
• IUPAC Traditional name: [2-(3,5-dimethylpiperidin-1-yl)ethyl](isopropyl)amine
• Synonyms: N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]propan-2-amine; N-[2-(3,5-Dimethylpiperidin-1-yl)ethyl]-N-isopropylamine

Database IDs

• CAS Number: 915921-72-1
• MDL Number: MFCD08691660
• PubChem SID: 160988435
• PubChem CID: 45791138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9158218
• LogD (pH = 7.4): -0.77108854
• Log P: 2.1794608
• Molar Refractivity: 62.9651 cm^3
• Polarizability: 25.197851 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false