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

• ChemBase ID: 267589
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: C(=O)(Nc1cc(N2CCCC2)ccc1)C(N)CCC
• Canonical SMILES: CCCC(C(=O)Nc1cccc(c1)N1CCCC1)N
• InChI: InChI=1S/C15H23N3O/c1-2-6-14(16)15(19)17-12-7-5-8-13(11-12)18-9-3-4-10-18/h5,7-8,11,14H,2-4,6,9-10,16H2,1H3,(H,17,19)
• InChIKey: XTRCVIYFRMUELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12834234
• PubChem SID: 164323499
• PubChem CID: 47003047

CALCULATED PROPERTIES

• Acid pKa: 13.296752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28392276
• LogD (pH = 7.4): 1.40593
• Log P: 2.336523
• Molar Refractivity: 79.8692 cm^3
• Polarizability: 30.037874 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%