4-chloro-N-[(4-propoxyphenyl)methyl]aniline

• ChemBase ID: 29447
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: N(c1ccc(Cl)cc1)Cc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClNO/c1-2-11-19-16-9-3-13(4-10-16)12-18-15-7-5-14(17)6-8-15/h3-10,18H,2,11-12H2,1H3
• InChIKey: AARQAURFBHMPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4-propoxyphenyl)methyl]aniline
• IUPAC Traditional name: 4-chloro-N-[(4-propoxyphenyl)methyl]aniline
• Synonyms: 4-Chloro-N-(4-propoxybenzyl)aniline

Database IDs

• MDL Number: MFCD04322321
• PubChem SID: 160992754
• PubChem CID: 40650178

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.490984
• LogD (pH = 7.4): 4.4961348
• Log P: 4.496201
• Molar Refractivity: 81.405 cm^3
• Polarizability: 30.954441 Å^3
• Polar Surface Area: 21.26 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false