methyl(nitroso)tetradecylamine

• ChemBase ID: 175487
• Molecular Formular: C15H32N2O
• Molecular Mass: 256.42738
• Monoisotopic Mass: 256.25146365
• SMILES: N(CCCCCCCCCCCCCC)(C)N=O
• Canonical SMILES: CCCCCCCCCCCCCCN(N=O)C
• InChI: InChI=1S/C15H32N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h3-15H2,1-2H3
• InChIKey: CCTMZRHJDTTZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(nitroso)tetradecylamine
• IUPAC Traditional name: methyl(nitroso)tetradecylamine
• Synonyms: N-Methyl-N-nitroso-1-tetradecanamine; N-Nitroso-N-methyltetradecylamine; N-Nitroso-N-methyl-N-tetradecylamine

Database IDs

• CAS Number: 75881-20-8
• PubChem SID: 164231397
• PubChem CID: 115083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.807574
• LogD (pH = 7.4): 5.808192
• Log P: 5.8081994
• Molar Refractivity: 79.9341 cm^3
• Polarizability: 30.832108 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N529960

A nitroso compound with carcinogenic potency.

REFERENCES

• Singer, S., et al.: J. Med. Chem., 28, 1088 (1985)
• Gonzalez-Mancebo, S., et al.: Mutat. Res., 558, 45 (1985)
• Luan, F., et al.: Chem. Res. Toxicol., 18, 198 (1985)