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

C21H24Cl3NO3 — CID 161088782

IUPAC1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
SMILESCC(C)(c1ccc(OCC(=O)CN)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=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
InChIKeyRPAHZTOEKBCONS-UHFFFAOYSA-N
MW444.79 g/mol
LogP5.23
Rot. Bonds10

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 Name1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
PubChem CID161088782
Molecular FormulaC21H24Cl3NO3
Molecular Weight444.79 g/mol
Exact Mass443.08
IUPAC Name1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
SMILESCC(C)(c1ccc(OCC(=O)CN)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=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
InChIKeyRPAHZTOEKBCONS-UHFFFAOYSA-N
XLogP5.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).