1-[4-(dimethylamino)phenyl]guanidine

• ChemBase ID: 117410
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: C(=N)(Nc1ccc(N(C)C)cc1)N
• Canonical SMILES: CN(c1ccc(cc1)NC(=N)N)C
• InChI: InChI=1S/C9H14N4/c1-13(2)8-5-3-7(4-6-8)12-9(10)11/h3-6H,1-2H3,(H4,10,11,12)
• InChIKey: NAAHSJLHESEXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67453-82-1
• MDL Number: MFCD01724171
• PubChem SID: 162102675
• PubChem CID: 3028481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5722865
• LogD (pH = 7.4): -1.331206
• Log P: 1.0552827
• Molar Refractivity: 66.6204 cm^3
• Polarizability: 19.986763 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.258

Product Information

• Purity: 95+%