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

• ChemBase ID: 117568
• Molecular Formular: C13H20N4
• Molecular Mass: 232.3247
• Monoisotopic Mass: 232.16879666
• SMILES: C(=N)(Nc1ccc(N2CCCCCC2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc(cc1)N1CCCCCC1
• InChI: InChI=1S/C13H20N4/c14-13(15)16-11-5-7-12(8-6-11)17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H4,14,15,16)
• InChIKey: RTFQJNUFWMCKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653204
• PubChem SID: 162102495
• PubChem CID: 45496570

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9495889
• LogD (pH = 7.4): -0.03910815
• Log P: 2.3502176
• Molar Refractivity: 83.3634 cm^3
• Polarizability: 26.627544 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.674

Product Information

• Purity: 95+%