4-(aminomethyl)-1-(4-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 30766
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)CC(C1)CN)c1ccc(cc1)OC
• Canonical SMILES: NCC1CN(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H16N2O2/c1-16-11-4-2-10(3-5-11)14-8-9(7-13)6-12(14)15/h2-5,9H,6-8,13H2,1H3
• InChIKey: IQCQAUGHRIVTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
• Synonyms: 4-(Aminomethyl)-1-(4-methoxyphenyl)pyrrolidin-2-one hydrochloride; 4-Aminomethyl-1-(4-methoxy-phenyl)-pyrrolidin-2-one

Database IDs

• CAS Number: 148436-13-9
• MDL Number: MFCD11500992; MFCD09743246
• PubChem SID: 160994073
• PubChem CID: 132834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0011704
• LogD (pH = 7.4): -2.2765043
• Log P: 0.0073230905
• Molar Refractivity: 61.3544 cm^3
• Polarizability: 24.045256 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.425

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl