2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine

C12H16BrCl2NO2 — CID 107661071

IUPAC2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine
SMILESCCNCC(COC)Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C12H16BrCl2NO2/c1-3-16-6-8(7-17-2)18-12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyNIEBXINEDSJXRG-UHFFFAOYSA-N
MW357.08 g/mol
LogP3.76
Rot. Bonds7

About 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine

2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine (PubChem CID 107661071) has the molecular formula C12H16BrCl2NO2 and a molecular weight of 357.08 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine
PubChem CID107661071
Molecular FormulaC12H16BrCl2NO2
Molecular Weight357.08 g/mol
Exact Mass354.97
IUPAC Name2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine
SMILESCCNCC(COC)Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C12H16BrCl2NO2/c1-3-16-6-8(7-17-2)18-12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyNIEBXINEDSJXRG-UHFFFAOYSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.08
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine
CID 107661120
2-(2-chloro-5-fluorophenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 114264334
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-(4-chloro-3-methylphenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 103228050
2-(4-bromo-3-fluorophenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 103228797
1-bromo-2,5-dichloro-4-propan-2-yloxybenzene
CID 97057561
2-(2-bromo-4-chlorophenoxy)-N-ethylbutan-1-amine
CID 62459460
N-ethyl-3-methoxy-2-(3-methoxyphenoxy)propan-1-amine
CID 103228176
2-(2,3-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine
CID 103228055
N-[2-(2-chloro-5-methylphenoxy)-3-methoxypropyl]-2-methylpropan-2-amine
CID 103228482
N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine
CID 107101494

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine?
The IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine (CID 107661071) is 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine.
What is the SMILES notation for 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine?
The canonical SMILES for 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine is CCNCC(COC)Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine?
The InChIKey is NIEBXINEDSJXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2NO2/c1-3-16-6-8(7-17-2)18-12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine?
2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine has a molecular weight of 357.08 g/mol, XLogP of 3.76, 7 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)-N-ethyl-3-methoxypropan-1-amine is sourced from PubChem (CID 107661071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).