1-phenyl-2,5,8,11-tetraoxatridecan-13-amine

• ChemBase ID: 292088
• Molecular Formular: C15H25NO4
• Molecular Mass: 283.3633
• Monoisotopic Mass: 283.17835829
• SMILES: NCCOCCOCCOCCOCc1ccccc1
• Canonical SMILES: NCCOCCOCCOCCOCc1ccccc1
• InChI: InChI=1S/C15H25NO4/c16-6-7-17-8-9-18-10-11-19-12-13-20-14-15-4-2-1-3-5-15/h1-5H,6-14,16H2
• InChIKey: IYODTXXMZZZHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,5,8,11-tetraoxatridecan-13-amine
• IUPAC Traditional name: 1-phenyl-2,5,8,11-tetraoxatridecan-13-amine
• Synonyms: 1-Phenyl-2,5,8,11-tetraoxatridecan-13-amine

Database IDs

• CAS Number: 86770-76-5
• MDL Number: MFCD21609490
• PubChem SID: 180677619
• PubChem CID: 57915821

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0719917
• LogD (pH = 7.4): -1.0963036
• Log P: 0.9111122
• Molar Refractivity: 78.7054 cm^3
• Polarizability: 31.194569 Å^3
• Polar Surface Area: 62.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%