N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine

C15H23Br2NO2 — CID 107742570

IUPACN-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCCOCCC)c(Br)c1
InChIInChI=1S/C15H23Br2NO2/c1-3-5-18-11-12-9-13(16)15(14(17)10-12)20-8-7-19-6-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyHSISMYZGTDCHBB-UHFFFAOYSA-N
MW409.16 g/mol
LogP4.52
Rot. Bonds10

About N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine

N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine (PubChem CID 107742570) has the molecular formula C15H23Br2NO2 and a molecular weight of 409.16 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
PubChem CID107742570
Molecular FormulaC15H23Br2NO2
Molecular Weight409.16 g/mol
Exact Mass407.01
IUPAC NameN-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCCOCCC)c(Br)c1
InChIInChI=1S/C15H23Br2NO2/c1-3-5-18-11-12-9-13(16)15(14(17)10-12)20-8-7-19-6-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyHSISMYZGTDCHBB-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 54.52
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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Related Compounds

N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
CID 107742590
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225545
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine (CID 107742570) is N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)c(OCCOCCC)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is HSISMYZGTDCHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2/c1-3-5-18-11-12-9-13(16)15(14(17)10-12)20-8-7-19-6-4-2/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 409.16 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107742570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).