N-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)aniline

• ChemBase ID: 29333
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: N(c1ccc(cc1)OCCC(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(CCOc1ccc(cc1)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H22ClNO/c1-14(2)10-11-21-18-8-6-17(7-9-18)20-13-15-4-3-5-16(19)12-15/h3-9,12,14,20H,10-11,13H2,1-2H3
• InChIKey: PQFLDHFZRDKBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)aniline
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)aniline
• Synonyms: N-(3-Chlorobenzyl)-4-(isopentyloxy)aniline

Database IDs

• MDL Number: MFCD10687938
• PubChem SID: 160992640
• PubChem CID: 28308639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1217623
• LogD (pH = 7.4): 5.2262783
• Log P: 5.2277884
• Molar Refractivity: 90.5546 cm^3
• Polarizability: 34.653793 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false