1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride

• ChemBase ID: 176814
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: C1CN(CC1CN)C(=O)C(C)(C)C.Cl
• Canonical SMILES: NCC1CCN(C1)C(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-10(2,3)9(13)12-5-4-8(6-11)7-12;/h8H,4-7,11H2,1-3H3;1H
• InChIKey: OHZJPXNKINSKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride
• IUPAC Traditional name: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride
• Synonyms: 1-[4-(Aminomethyl)-1-pyrrolidinyl]-2,2-dimethyl-1-propanone Hydrochloride; N-Pivaloyl-3-aminomethylpyrrolidine Hydrochloride

Database IDs

• PubChem SID: 164232724
• PubChem CID: 71751710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5238705
• LogD (pH = 7.4): -1.8095897
• Log P: 0.48536685
• Molar Refractivity: 53.4617 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P550685

1,3-Disubstituted pyrrolidine derivative.