2-(1-methylpyrrolidin-3-yl)ethan-1-amine

• ChemBase ID: 277973
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(CC(CC1)CCN)C
• Canonical SMILES: NCCC1CCN(C1)C
• InChI: InChI=1S/C7H16N2/c1-9-5-3-7(6-9)2-4-8/h7H,2-6,8H2,1H3
• InChIKey: CQGLYACIZMXCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-methylpyrrolidin-3-yl)ethanamine
• Synonyms: 2-(1-methylpyrrolidin-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD09035753
• PubChem SID: 164333883
• PubChem CID: 22022480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.6202006
• LogD (pH = 7.4): -5.272111
• Log P: -0.13805199
• Molar Refractivity: 40.1879 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%