N-(cyclohexylmethyl)-4-(heptyloxy)aniline

• ChemBase ID: 29343
• Molecular Formular: C20H33NO
• Molecular Mass: 303.48212
• Monoisotopic Mass: 303.25621468
• SMILES: N(c1ccc(cc1)OCCCCCCC)CC1CCCCC1
• Canonical SMILES: CCCCCCCOc1ccc(cc1)NCC1CCCCC1
• InChI: InChI=1S/C20H33NO/c1-2-3-4-5-9-16-22-20-14-12-19(13-15-20)21-17-18-10-7-6-8-11-18/h12-15,18,21H,2-11,16-17H2,1H3
• InChIKey: UWFZNEDLGVXRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-4-(heptyloxy)aniline
• IUPAC Traditional name: N-(cyclohexylmethyl)-4-(heptyloxy)aniline
• Synonyms: N-(Cyclohexylmethyl)-4-(heptyloxy)aniline

Database IDs

• MDL Number: MFCD10687948
• PubChem SID: 160992650
• PubChem CID: 46736274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2670097
• LogD (pH = 7.4): 6.032252
• Log P: 6.0602407
• Molar Refractivity: 96.1366 cm^3
• Polarizability: 37.239105 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false