[(1-ethylpyrrolidin-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 14910
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: C1(N(CCC1)CC)CNCc1cccnc1
• Canonical SMILES: CCN1CCCC1CNCc1cccnc1
• InChI: InChI=1S/C13H21N3/c1-2-16-8-4-6-13(16)11-15-10-12-5-3-7-14-9-12/h3,5,7,9,13,15H,2,4,6,8,10-11H2,1H3
• InChIKey: LOMXQNKDBFAGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethylpyrrolidin-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-ethylpyrrolidin-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (1-Ethyl-pyrrolidin-2-ylmethyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD05238083
• PubChem SID: 160978217
• PubChem CID: 3157143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.387787
• LogD (pH = 7.4): -0.9288513
• Log P: 1.1549392
• Molar Refractivity: 67.128 cm^3
• Polarizability: 26.509237 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false