N-[2-(4-chlorophenoxy)propyl]-4-(heptyloxy)aniline

• ChemBase ID: 29344
• Molecular Formular: C22H30ClNO2
• Molecular Mass: 375.9321
• Monoisotopic Mass: 375.19650689
• SMILES: N(c1ccc(cc1)OCCCCCCC)CC(Oc1ccc(Cl)cc1)C
• Canonical SMILES: CCCCCCCOc1ccc(cc1)NCC(Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H30ClNO2/c1-3-4-5-6-7-16-25-21-14-10-20(11-15-21)24-17-18(2)26-22-12-8-19(23)9-13-22/h8-15,18,24H,3-7,16-17H2,1-2H3
• InChIKey: GNXUVMAQLSZRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenoxy)propyl]-4-(heptyloxy)aniline
• IUPAC Traditional name: N-[2-(4-chlorophenoxy)propyl]-4-(heptyloxy)aniline
• Synonyms: N-[2-(4-Chlorophenoxy)propyl]-4-(heptyloxy)aniline

Database IDs

• MDL Number: MFCD10687949
• PubChem SID: 160992651
• PubChem CID: 46736275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.43393
• LogD (pH = 7.4): 6.607887
• Log P: 6.610627
• Molar Refractivity: 110.1674 cm^3
• Polarizability: 42.690132 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false