N-[(1-methylpiperidin-4-yl)methyl]-1-(propan-2-yl)piperidin-4-amine

• ChemBase ID: 278622
• Molecular Formular: C15H31N3
• Molecular Mass: 253.42674
• Monoisotopic Mass: 253.25179801
• SMILES: N1(CCC(NCC2CCN(CC2)C)CC1)C(C)C
• Canonical SMILES: CN1CCC(CC1)CNC1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H31N3/c1-13(2)18-10-6-15(7-11-18)16-12-14-4-8-17(3)9-5-14/h13-16H,4-12H2,1-3H3
• InChIKey: CRNISXKJVIFHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-4-yl)methyl]-1-(propan-2-yl)piperidin-4-amine
• IUPAC Traditional name: 1-isopropyl-N-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine
• Synonyms: N-[(1-methylpiperidin-4-yl)methyl]-1-(propan-2-yl)piperidin-4-amine

Database IDs

• MDL Number: MFCD16524196
• PubChem SID: 164334532
• PubChem CID: 54594936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -7.9679327
• LogD (pH = 7.4): -4.659427
• Log P: 1.0947175
• Molar Refractivity: 79.581 cm^3
• Polarizability: 31.516497 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%