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

• ChemBase ID: 14903
• Molecular Formular: C12H20N2S
• Molecular Mass: 224.3656
• Monoisotopic Mass: 224.13471965
• SMILES: C1(N(CCC1)CC)CNCc1cccs1
• Canonical SMILES: CCN1CCCC1CNCc1cccs1
• InChI: InChI=1S/C12H20N2S/c1-2-14-7-3-5-11(14)9-13-10-12-6-4-8-15-12/h4,6,8,11,13H,2-3,5,7,9-10H2,1H3
• InChIKey: UVGPYRXJNKLVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05238076
• PubChem SID: 160978210
• PubChem CID: 3157138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9743958
• LogD (pH = 7.4): 0.35604224
• Log P: 2.2854931
• Molar Refractivity: 66.1748 cm^3
• Polarizability: 26.03795 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false