methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl})amine

• ChemBase ID: 24944
• Molecular Formular: C11H24N2
• Molecular Mass: 184.32166
• Monoisotopic Mass: 184.19394878
• SMILES: N1(CC(C)C)CCC(CC1)CNC
• Canonical SMILES: CNCC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C11H24N2/c1-10(2)9-13-6-4-11(5-7-13)8-12-3/h10-12H,4-9H2,1-3H3
• InChIKey: WEBFOWMPMLTBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl})amine
• Synonyms: 1-(1-isobutylpiperidin-4-yl)-N-methylmethanamine; N-[(1-Isobutylpiperidin-4-yl)methyl]-N-methylamine

Database IDs

• CAS Number: 887405-46-1
• MDL Number: MFCD08361797
• PubChem SID: 160988251
• PubChem CID: 17998747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.173123
• LogD (pH = 7.4): -4.1412888
• Log P: 1.5388316
• Molar Refractivity: 58.7067 cm^3
• Polarizability: 23.35114 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