2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine

C13H18BrCl2NO2 — CID 107661120

IUPAC2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine
SMILESCCCNCC(COC)Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H18BrCl2NO2/c1-3-4-17-7-9(8-18-2)19-13-6-11(15)10(14)5-12(13)16/h5-6,9,17H,3-4,7-8H2,1-2H3
InChIKeyUONJFMXODYBRBX-UHFFFAOYSA-N
MW371.10 g/mol
LogP4.15
Rot. Bonds8

About 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine

2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine (PubChem CID 107661120) has the molecular formula C13H18BrCl2NO2 and a molecular weight of 371.10 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine
PubChem CID107661120
Molecular FormulaC13H18BrCl2NO2
Molecular Weight371.10 g/mol
Exact Mass368.99
IUPAC Name2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine
SMILESCCCNCC(COC)Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H18BrCl2NO2/c1-3-4-17-7-9(8-18-2)19-13-6-11(15)10(14)5-12(13)16/h5-6,9,17H,3-4,7-8H2,1-2H3
InChIKeyUONJFMXODYBRBX-UHFFFAOYSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.10
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 107661071
2-(2,3-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine
CID 103228055
2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine
CID 107661046
3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine
CID 103228070
2-(2,5-dibromo-4-methoxyphenoxy)-N-propylbutan-1-amine
CID 79404261
2-(2-chloro-5-fluorophenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 114264334
3-methoxy-2-[(2-methyl-3-pyridinyl)oxy]-N-propylpropan-1-amine
CID 103228869
1-bromo-2,5-dichloro-4-propan-2-yloxybenzene
CID 97057561
N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine
CID 55092907
1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 107657502
2-(2,3-dihydro-1H-inden-5-yloxy)-3-methoxy-N-propylpropan-1-amine
CID 103228424
N-(2-methylpropyl)-2-(2,4,5-trichlorophenoxy)pentan-1-amine
CID 83046652

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine?
The IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine (CID 107661120) is 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine.
What is the SMILES notation for 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine?
The canonical SMILES for 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine is CCCNCC(COC)Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine?
The InChIKey is UONJFMXODYBRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl2NO2/c1-3-4-17-7-9(8-18-2)19-13-6-11(15)10(14)5-12(13)16/h5-6,9,17H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine?
2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine has a molecular weight of 371.10 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine is sourced from PubChem (CID 107661120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).