N-[(diphenylphosphoroso)(furan-2-yl)methyl]-3,3,5-trimethylcyclohexan-1-amine

• ChemBase ID: 83034
• Molecular Formular: C26H32NO2P
• Molecular Mass: 421.511541
• Monoisotopic Mass: 421.2170659
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccco1)NC1CC(C)(C)CC(C1)C
• Canonical SMILES: CC1CC(NC(P(=O)(c2ccccc2)c2ccccc2)c2ccco2)CC(C1)(C)C
• InChI: InChI=1S/C26H32NO2P/c1-20-17-21(19-26(2,3)18-20)27-25(24-15-10-16-29-24)30(28,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,20-21,25,27H,17-19H2,1-3H3
• InChIKey: RTTSRQHDBYZLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-3,3,5-trimethylcyclohexan-1-amine
• IUPAC Traditional name: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-3,3,5-trimethylcyclohexan-1-amine
• Synonyms: N1-[(Diphenylphosphoryl)(fur-2-yl)methyl]-3,3,5-trimethylcyclohexan-1-amine

Database IDs

• MDL Number: MFCD00123337
• PubChem SID: 162070153
• PubChem CID: 2779476

CALCULATED PROPERTIES

• Acid pKa: 17.430397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.239875
• LogD (pH = 7.4): 5.957212
• Log P: 6.4513
• Molar Refractivity: 122.4336 cm^3
• Polarizability: 49.030006 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant