4-(aminomethyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

• ChemBase ID: 116980
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: N1(C(=O)CC(C1)CN)CCN(C)C
• Canonical SMILES: NCC1CN(C(=O)C1)CCN(C)C
• InChI: InChI=1S/C9H19N3O/c1-11(2)3-4-12-7-8(6-10)5-9(12)13/h8H,3-7,10H2,1-2H3
• InChIKey: HGBAJJOZTXWJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD11579926
• PubChem SID: 162102110
• PubChem CID: 56686929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -7.3375196
• LogD (pH = 7.4): -4.8578773
• Log P: -1.4743196
• Molar Refractivity: 53.1327 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.402

Product Information

• Purity: 95+%