2-amino-2-methyl-N-[3-(pyrrolidin-1-yl)phenyl]pentanamide

• ChemBase ID: 267416
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C(=O)(Nc1cc(N2CCCC2)ccc1)C(N)(CCC)C
• Canonical SMILES: CCCC(C(=O)Nc1cccc(c1)N1CCCC1)(N)C
• InChI: InChI=1S/C16H25N3O/c1-3-9-16(2,17)15(20)18-13-7-6-8-14(12-13)19-10-4-5-11-19/h6-8,12H,3-5,9-11,17H2,1-2H3,(H,18,20)
• InChIKey: ZPDUEDLWFJRVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-N-[3-(pyrrolidin-1-yl)phenyl]pentanamide
• IUPAC Traditional name: 2-amino-2-methyl-N-[3-(pyrrolidin-1-yl)phenyl]pentanamide
• Synonyms: 2-amino-2-methyl-N-[3-(pyrrolidin-1-yl)phenyl]pentanamide

Database IDs

• MDL Number: MFCD16547570
• PubChem SID: 164323326
• PubChem CID: 47003017

CALCULATED PROPERTIES

• Acid pKa: 13.173058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.003873243
• LogD (pH = 7.4): 1.6099414
• Log P: 2.7692888
• Molar Refractivity: 84.5825 cm^3
• Polarizability: 31.881683 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%