[2-(4-chlorophenoxy)propyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 29272
• Molecular Formular: C14H16ClNOS
• Molecular Mass: 281.80094
• Monoisotopic Mass: 281.06411282
• SMILES: s1c(ccc1)CNCC(Oc1ccc(Cl)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)Cl)CNCc1cccs1
• InChI: InChI=1S/C14H16ClNOS/c1-11(9-16-10-14-3-2-8-18-14)17-13-6-4-12(15)5-7-13/h2-8,11,16H,9-10H2,1H3
• InChIKey: QSNJJDBPSWJVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenoxy)propyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [2-(4-chlorophenoxy)propyl](thiophen-2-ylmethyl)amine
• Synonyms: 2-(4-Chlorophenoxy)-N-(2-thienylmethyl)-1-propanamine

Database IDs

• MDL Number: MFCD10687882
• PubChem SID: 160992579
• PubChem CID: 46736259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.06544
• LogD (pH = 7.4): 2.528055
• Log P: 4.109145
• Molar Refractivity: 75.9717 cm^3
• Polarizability: 29.997057 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false