4-[(dimethylamino)methyl]benzene-1-carboximidamide

• ChemBase ID: 285901
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: C(=N)(c1ccc(CN(C)C)cc1)N
• Canonical SMILES: CN(Cc1ccc(cc1)C(=N)N)C
• InChI: InChI=1S/C10H15N3/c1-13(2)7-8-3-5-9(6-4-8)10(11)12/h3-6H,7H2,1-2H3,(H3,11,12)
• InChIKey: CUUIWVMCERIQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]benzene-1-carboximidamide
• IUPAC Traditional name: 4-[(dimethylamino)methyl]benzenecarboximidamide
• Synonyms: 4-[(dimethylamino)methyl]benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09930431
• PubChem SID: 180671432
• PubChem CID: 11423893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.633606
• LogD (pH = 7.4): -2.9317806
• Log P: 0.8351111
• Molar Refractivity: 66.2732 cm^3
• Polarizability: 21.083427 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%