3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine

C12H13Br2Cl2NO2 — CID 22006787

IUPAC3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine
SMILESNCCCOc1c(Cl)cc(OCC=C(Br)Br)cc1Cl
InChIInChI=1S/C12H13Br2Cl2NO2/c13-11(14)2-5-18-8-6-9(15)12(10(16)7-8)19-4-1-3-17/h2,6-7H,1,3-5,17H2
InChIKeyCMPAAPGQOBVXPK-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.73
Rot. Bonds7

About 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine

3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine (PubChem CID 22006787) has the molecular formula C12H13Br2Cl2NO2 and a molecular weight of 433.96 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine
PubChem CID22006787
Molecular FormulaC12H13Br2Cl2NO2
Molecular Weight433.96 g/mol
Exact Mass430.87
IUPAC Name3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine
SMILESNCCCOc1c(Cl)cc(OCC=C(Br)Br)cc1Cl
InChIInChI=1S/C12H13Br2Cl2NO2/c13-11(14)2-5-18-8-6-9(15)12(10(16)7-8)19-4-1-3-17/h2,6-7H,1,3-5,17H2
InChIKeyCMPAAPGQOBVXPK-UHFFFAOYSA-N
XLogP4.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine?
The IUPAC name of 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine (CID 22006787) is 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine.
What is the SMILES notation for 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine?
The canonical SMILES for 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine is NCCCOc1c(Cl)cc(OCC=C(Br)Br)cc1Cl.
What is the InChIKey of 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine?
The InChIKey is CMPAAPGQOBVXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2Cl2NO2/c13-11(14)2-5-18-8-6-9(15)12(10(16)7-8)19-4-1-3-17/h2,6-7H,1,3-5,17H2.
What are the key properties of 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine?
3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine has a molecular weight of 433.96 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine is sourced from PubChem (CID 22006787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).