N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine

C12H16Cl3NO2 — CID 55092907

IUPACN-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine
SMILESCOCCNCC(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl3NO2/c1-8(7-16-3-4-17-2)18-12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyJJJABPGREQJHSJ-UHFFFAOYSA-N
MW312.62 g/mol
LogP3.65
Rot. Bonds7

About N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine

N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine (PubChem CID 55092907) has the molecular formula C12H16Cl3NO2 and a molecular weight of 312.62 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine
PubChem CID55092907
Molecular FormulaC12H16Cl3NO2
Molecular Weight312.62 g/mol
Exact Mass311.02
IUPAC NameN-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine
SMILESCOCCNCC(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl3NO2/c1-8(7-16-3-4-17-2)18-12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyJJJABPGREQJHSJ-UHFFFAOYSA-N
XLogP3.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 53.65
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-(2-chloro-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62598234
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62583039
N-(2-methoxyethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine
CID 55088268
1-butan-2-yloxy-2,4,5-trichlorobenzene
CID 518247
3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine
CID 103228070
2-(4-chloro-2-methylphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 62571399
1-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)ethanol
CID 65026713
2-(1-bromonaphthalen-2-yl)oxy-N-(2-methoxyethyl)propan-1-amine
CID 62598270
2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 83140097
N-(2-methoxyethyl)-2-(4-propylphenoxy)propan-1-amine
CID 62584394
N-(2-methoxyethyl)-2-quinolin-8-yloxypropan-1-amine
CID 62597332
1-(4-chloro-3-methoxyphenyl)-2-(2-methoxyethylamino)ethanol
CID 79699447

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine (CID 55092907) is N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine is COCCNCC(C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine?
The InChIKey is JJJABPGREQJHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3NO2/c1-8(7-16-3-4-17-2)18-12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine?
N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine has a molecular weight of 312.62 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine is sourced from PubChem (CID 55092907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).