4-(aminomethyl)-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 116977
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)CC(C1)CN)C(C)C
• Canonical SMILES: NCC1CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C8H16N2O/c1-6(2)10-5-7(4-9)3-8(10)11/h6-7H,3-5,9H2,1-2H3
• InChIKey: VLIAZARVPPDEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-isopropylpyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-isopropylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD08059738
• PubChem SID: 162102006
• PubChem CID: 44827665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7280986
• LogD (pH = 7.4): -3.0037644
• Log P: -0.7195811
• Molar Refractivity: 44.281 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.476

Product Information

• Purity: 95+%