N'-amino-3,5-dimethylbenzene-1-carboximidamide

• ChemBase ID: 272233
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: c1(/C(=N/N)/N)cc(cc(c1)C)C
• Canonical SMILES: N/N=C(/c1cc(C)cc(c1)C)\N
• InChI: InChI=1S/C9H13N3/c1-6-3-7(2)5-8(4-6)9(10)12-11/h3-5H,11H2,1-2H3,(H2,10,12)
• InChIKey: YSLUDOIWFAPRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-amino-3,5-dimethylbenzene-1-carboximidamide
• IUPAC Traditional name: N'-amino-3,5-dimethylbenzenecarboximidamide
• Synonyms: N'-amino-3,5-dimethylbenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD14640682
• PubChem SID: 164328143
• PubChem CID: 50987703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7466279
• LogD (pH = 7.4): 0.17930456
• Log P: 1.6240814
• Molar Refractivity: 51.8821 cm^3
• Polarizability: 18.97996 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%