N,1-dimethyl-3-[(pyrrolidin-1-yl)methyl]piperidin-3-amine

• ChemBase ID: 806341
• Molecular Formular: C12H25N3
• Molecular Mass: 211.347
• Monoisotopic Mass: 211.20484782
• SMILES: N(C1(CCCN(C1)C)CN1CCCC1)C
• Canonical SMILES: CNC1(CCCN(C1)C)CN1CCCC1
• InChI: InChI=1S/C12H25N3/c1-13-12(6-5-7-14(2)10-12)11-15-8-3-4-9-15/h13H,3-11H2,1-2H3
• InChIKey: POECPXOPQNDYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-3-[(pyrrolidin-1-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N,1-dimethyl-3-(pyrrolidin-1-ylmethyl)piperidin-3-amine
• Synonyms: METHYL-(1-METHYL-3-PYRROLIDIN-1-YLMETHYL-PIPERIDIN-3-YL)-AMINE

Database IDs

• CAS Number: 885951-11-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.498708
• LogD (pH = 7.4): -2.122863
• Log P: 0.63954127
• Molar Refractivity: 65.3734 cm^3
• Polarizability: 25.977915 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%