1-(4-butylphenyl)guanidine

• ChemBase ID: 117562
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: C(=N)(Nc1ccc(cc1)CCCC)N
• Canonical SMILES: CCCCc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C11H17N3/c1-2-3-4-9-5-7-10(8-6-9)14-11(12)13/h5-8H,2-4H2,1H3,(H4,12,13,14)
• InChIKey: IIRIDIBAVSYTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)guanidine
• IUPAC Traditional name: 1-(4-butylphenyl)guanidine
• Synonyms: N-(4-butylphenyl)guanidine

Database IDs

• MDL Number: MFCD16653198
• PubChem SID: 162102659
• PubChem CID: 499571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3800954
• LogD (pH = 7.4): 0.46434087
• Log P: 2.7943661
• Molar Refractivity: 71.036 cm^3
• Polarizability: 22.463585 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.0

Product Information

• Purity: 95+%