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

• ChemBase ID: 116533
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CC(CC1)CN)CCN(C)C
• Canonical SMILES: NCC1CCN(C1)CCN(C)C
• InChI: InChI=1S/C9H21N3/c1-11(2)5-6-12-4-3-9(7-10)8-12/h9H,3-8,10H2,1-2H3
• InChIKey: UGPZYJIYGKMADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09935403
• PubChem SID: 162101709
• PubChem CID: 24696719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.922786
• LogD (pH = 7.4): -4.921511
• Log P: -0.5224194
• Molar Refractivity: 53.5072 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.495

Product Information

• Purity: 95+%