methyl[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 117207
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(CCNC)CCCC1
• Canonical SMILES: CNCCN1CCCC1
• InChI: InChI=1S/C7H16N2/c1-8-4-7-9-5-2-3-6-9/h8H,2-7H2,1H3
• InChIKey: GYGYDOOXVKDZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: methyl[2-(pyrrolidin-1-yl)ethyl]amine
• Synonyms: N-methyl-2-pyrrolidin-1-ylethanamine dihydrocloride; N-methyl-2-pyrrolidin-1-ylethanamine; methyl[2-(pyrrolidin-1-yl)ethyl]amine; N-methyl-2-(pyrrolidin-1-yl)ethanamine

Database IDs

• CAS Number: 32776-22-0
• MDL Number: MFCD08059766
• PubChem SID: 162107163
• PubChem CID: 295976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6750855
• LogD (pH = 7.4): -2.5067003
• Log P: 0.23156352
• Molar Refractivity: 40.2535 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.308
• Hydrophobicity(logP): 0.61

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl