{1-[2-(diethylamino)ethyl]pyrrolidin-3-yl}methanamine

• ChemBase ID: 116534
• Molecular Formular: C11H25N3
• Molecular Mass: 199.3363
• Monoisotopic Mass: 199.20484782
• SMILES: N1(CC(CC1)CN)CCN(CC)CC
• Canonical SMILES: NCC1CCN(C1)CCN(CC)CC
• InChI: InChI=1S/C11H25N3/c1-3-13(4-2)7-8-14-6-5-11(9-12)10-14/h11H,3-10,12H2,1-2H3
• InChIKey: WYDYYMWUXNUHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(diethylamino)ethyl]pyrrolidin-3-yl}methanamine
• IUPAC Traditional name: {1-[2-(diethylamino)ethyl]pyrrolidin-3-yl}methanamine
• Synonyms: 2-[3-(Aminomethyl)-1-pyrrolidinyl]-N,N-diethylethanamine

Database IDs

• MDL Number: MFCD09938541
• PubChem SID: 162101936
• PubChem CID: 24699614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.367091
• LogD (pH = 7.4): -4.654395
• Log P: 0.1911965
• Molar Refractivity: 63.0044 cm^3
• Polarizability: 24.87069 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.187

Product Information

• Purity: 95+%