methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})amine

• ChemBase ID: 58145
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C1C(CCN1CC(C)C)CNC
• Canonical SMILES: CNCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C10H22N2/c1-9(2)7-12-5-4-10(8-12)6-11-3/h9-11H,4-8H2,1-3H3
• InChIKey: XWFNVFMJHRSQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})amine
• Synonyms: [(1-Isobutylpyrrolidin-3-yl)methyl]methylamine; 1-(1-isobutylpyrrolidin-3-yl)-N-methylmethanamine

Database IDs

• CAS Number: 887405-45-0
• MDL Number: MFCD08059732
• PubChem SID: 162062908
• PubChem CID: 17998750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.243974
• LogD (pH = 7.4): -3.4009278
• Log P: 1.1358197
• Molar Refractivity: 54.0069 cm^3
• Polarizability: 21.50448 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