4-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline

• ChemBase ID: 29282
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: N(c1ccc(cc1)OCCCC)CCc1ccc(Cl)cc1
• Canonical SMILES: CCCCOc1ccc(cc1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClNO/c1-2-3-14-21-18-10-8-17(9-11-18)20-13-12-15-4-6-16(19)7-5-15/h4-11,20H,2-3,12-14H2,1H3
• InChIKey: ORMOCGYHMHATNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline
• IUPAC Traditional name: 4-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline
• Synonyms: 4-Butoxy-N-(4-chlorophenethyl)aniline

Database IDs

• MDL Number: MFCD10687889
• PubChem SID: 160992589
• PubChem CID: 28308581

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6940494
• LogD (pH = 7.4): 5.2162538
• Log P: 5.2294307
• Molar Refractivity: 90.761 cm^3
• Polarizability: 34.57529 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false