4-[methyl(phenyl)amino]benzene-1-carboximidamide hydrochloride

• ChemBase ID: 266019
• Molecular Formular: C14H16ClN3
• Molecular Mass: 261.74994
• Monoisotopic Mass: 261.10327521
• SMILES: C(=N)(c1ccc(N(c2ccccc2)C)cc1)N.Cl
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)C(=N)N.Cl
• InChI: InChI=1S/C14H15N3.ClH/c1-17(12-5-3-2-4-6-12)13-9-7-11(8-10-13)14(15)16;/h2-10H,1H3,(H3,15,16);1H
• InChIKey: VDMBJVFDXJKHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209571
• PubChem SID: 164321929
• PubChem CID: 47002566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14187388
• LogD (pH = 7.4): 0.14332777
• Log P: 2.557316
• Molar Refractivity: 81.1134 cm^3
• Polarizability: 26.621454 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%