[1-(2-methylpropyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 237362
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(CC(CC1)CN)CC(C)C
• Canonical SMILES: NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C9H20N2/c1-8(2)6-11-4-3-9(5-10)7-11/h8-9H,3-7,10H2,1-2H3
• InChIKey: SMPLBVCPNOWSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylpropyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(2-methylpropyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(2-methylpropyl)pyrrolidin-3-yl]methanamine; 1-(1-isobutylpyrrolidin-3-yl)methanamine

Database IDs

• CAS Number: 910442-14-7
• MDL Number: MFCD08059730
• PubChem SID: 164293272
• PubChem CID: 17998746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.299942
• LogD (pH = 7.4): -3.3815303
• Log P: 0.70323926
• Molar Refractivity: 49.2323 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%