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

• ChemBase ID: 29515
• Molecular Formular: C22H22ClNO
• Molecular Mass: 351.86918
• Monoisotopic Mass: 351.13899201
• SMILES: N(c1ccc(cc1)OCCCc1ccccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNc1ccc(cc1)OCCCc1ccccc1
• InChI: InChI=1S/C22H22ClNO/c23-20-10-4-8-19(16-20)17-24-21-11-13-22(14-12-21)25-15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10-14,16,24H,5,9,15,17H2
• InChIKey: ZYRNIZUUIVSTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688112
• PubChem SID: 160992822
• PubChem CID: 28308855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.968549
• LogD (pH = 7.4): 6.073063
• Log P: 6.0745735
• Molar Refractivity: 106.101 cm^3
• Polarizability: 40.506325 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false