1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one

C21H24Cl3NO3 — CID 161088782

About 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one

1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one (PubChem CID 161088782) has the molecular formula C21H24Cl3NO3 and a molecular weight of 444.79 g/mol. Its IUPAC name is 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
• PubChem CID: 161088782
• Molecular Formula: C21H24Cl3NO3
• Molecular Weight: 444.79 g/mol
• Exact Mass: 443.08
• IUPAC Name: 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
• SMILES: CC(C)(c1ccc(OCC(=O)CN)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
• InChI: InChI=1S/C21H24Cl3NO3/c1-21(2,14-4-6-17(7-5-14)28-13-16(26)12-25)15-10-18(23)20(19(24)11-15)27-9-3-8-22/h4-7,10-11H,3,8-9,12-13,25H2,1-2H3
• InChIKey: RPAHZTOEKBCONS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.79
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one?

The IUPAC name of 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one (CID 161088782) is 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one.

What is the SMILES notation for 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one?

The canonical SMILES for 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one is CC(C)(c1ccc(OCC(=O)CN)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.

What is the InChIKey of 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one?

The InChIKey is RPAHZTOEKBCONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3NO3/c1-21(2,14-4-6-17(7-5-14)28-13-16(26)12-25)15-10-18(23)20(19(24)11-15)27-9-3-8-22/h4-7,10-11H,3,8-9,12-13,25H2,1-2H3.

What are the key properties of 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one?

1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one has a molecular weight of 444.79 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one is sourced from PubChem (CID 161088782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).