4-[cyclohexyl(methyl)amino]benzene-1-carboximidamide

• ChemBase ID: 265205
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: C(=N)(c1ccc(N(C2CCCCC2)C)cc1)N
• Canonical SMILES: CN(c1ccc(cc1)C(=N)N)C1CCCCC1
• InChI: InChI=1S/C14H21N3/c1-17(12-5-3-2-4-6-12)13-9-7-11(8-10-13)14(15)16/h7-10,12H,2-6H2,1H3,(H3,15,16)
• InChIKey: PMDDDJVGEQPNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11135314
• PubChem SID: 164321115
• PubChem CID: 28410018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3808157
• LogD (pH = 7.4): 0.38639072
• Log P: 2.8010287
• Molar Refractivity: 83.1733 cm^3
• Polarizability: 27.334145 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%