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

• ChemBase ID: 269295
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C(=O)(Nc1cc(N2CCCC2)ccc1)C(N)C(CC)C
• Canonical SMILES: CCC(C(C(=O)Nc1cccc(c1)N1CCCC1)N)C
• InChI: InChI=1S/C16H25N3O/c1-3-12(2)15(17)16(20)18-13-7-6-8-14(11-13)19-9-4-5-10-19/h6-8,11-12,15H,3-5,9-10,17H2,1-2H3,(H,18,20)
• InChIKey: MJYIPFKTHWAITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817545
• PubChem SID: 164325205
• PubChem CID: 50987816

CALCULATED PROPERTIES

• Acid pKa: 13.286207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03983967
• LogD (pH = 7.4): 1.7124385
• Log P: 2.701496
• Molar Refractivity: 84.3408 cm^3
• Polarizability: 31.88171 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%