1-[4-(pyrrolidin-1-yl)phenyl]guanidine

• ChemBase ID: 117566
• Molecular Formular: C11H16N4
• Molecular Mass: 204.27154
• Monoisotopic Mass: 204.13749653
• SMILES: C(=N)(Nc1ccc(N2CCCC2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C11H16N4/c12-11(13)14-9-3-5-10(6-4-9)15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H4,12,13,14)
• InChIKey: UJPBFJLWUHYVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrrolidin-1-yl)phenyl]guanidine
• IUPAC Traditional name: 1-[4-(pyrrolidin-1-yl)phenyl]guanidine
• Synonyms: N-(4-pyrrolidin-1-ylphenyl)guanidine

Database IDs

• MDL Number: MFCD16653202
• PubChem SID: 162089636
• PubChem CID: 45496569

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2409484
• LogD (pH = 7.4): -0.9144118
• Log P: 1.4610802
• Molar Refractivity: 74.1614 cm^3
• Polarizability: 22.941383 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.79

Product Information

• Purity: 95+%