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

• ChemBase ID: 117567
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: C(=N)(Nc1ccc(N2CCCCC2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C12H18N4/c13-12(14)15-10-4-6-11(7-5-10)16-8-2-1-3-9-16/h4-7H,1-3,8-9H2,(H4,13,14,15)
• InChIKey: YXYITUUKFWVBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653203
• PubChem SID: 162102738
• PubChem CID: 17755545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0524267
• LogD (pH = 7.4): -0.4699943
• Log P: 1.9056488
• Molar Refractivity: 78.7624 cm^3
• Polarizability: 24.784195 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.232

Product Information

• Purity: 95+%