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

• ChemBase ID: 267305
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C(=O)(Nc1cc(N2CCCC2)ccc1)C(N)CCCC
• Canonical SMILES: CCCCC(C(=O)Nc1cccc(c1)N1CCCC1)N
• InChI: InChI=1S/C16H25N3O/c1-2-3-9-15(17)16(20)18-13-7-6-8-14(12-13)19-10-4-5-11-19/h6-8,12,15H,2-5,9-11,17H2,1H3,(H,18,20)
• InChIKey: LOTUEVOINOULMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040167
• PubChem SID: 164323215
• PubChem CID: 47002990

CALCULATED PROPERTIES

• Acid pKa: 13.296745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1608366
• LogD (pH = 7.4): 1.8507596
• Log P: 2.7810917
• Molar Refractivity: 84.4702 cm^3
• Polarizability: 31.881712 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.425

Product Information

• Purity: 95%