4-propyloxane-4-carboximidamide

• ChemBase ID: 59210
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C1COCCC1(C(=N)N)CCC
• Canonical SMILES: CCCC1(CCOCC1)C(=N)N
• InChI: InChI=1S/C9H18N2O/c1-2-3-9(8(10)11)4-6-12-7-5-9/h2-7H2,1H3,(H3,10,11)
• InChIKey: RWSJXXQNSSBQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyloxane-4-carboximidamide
• IUPAC Traditional name: 4-propyloxane-4-carboximidamide
• Synonyms: 4-Propyltetrahydro-2H-pyran-4-carboximidamide

Database IDs

• MDL Number: MFCD18064583
• PubChem SID: 162063973
• PubChem CID: 51342187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5097526
• LogD (pH = 7.4): -1.5090566
• Log P: 0.9056973
• Molar Refractivity: 59.5137 cm^3
• Polarizability: 19.132324 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false