2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 76189
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(C(c2cccnc2)CN)CCCC1
• Canonical SMILES: NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C11H17N3/c12-8-11(14-6-1-2-7-14)10-4-3-5-13-9-10/h3-5,9,11H,1-2,6-8,12H2
• InChIKey: QOOLXOSOSUGZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(3-pyridyl)-2-pyrrolidinylethylamine; 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD01631940
• PubChem SID: 162041097
• PubChem CID: 3724753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6745145
• LogD (pH = 7.4): -1.4028507
• Log P: 0.36555088
• Molar Refractivity: 57.6048 cm^3
• Polarizability: 22.816515 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.345

Product Information

• Purity: 95%