1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine

C12H14Cl5NO2 — CID 63515565

IUPAC1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine
SMILESCOCC(C)NCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H14Cl5NO2/c1-6(5-19-2)18-3-4-20-12-10(16)8(14)7(13)9(15)11(12)17/h6,18H,3-5H2,1-2H3
InChIKeyBRZUSTKWCKAGIY-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.96
Rot. Bonds7

About 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine

1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine (PubChem CID 63515565) has the molecular formula C12H14Cl5NO2 and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine
PubChem CID63515565
Molecular FormulaC12H14Cl5NO2
Molecular Weight381.51 g/mol
Exact Mass378.95
IUPAC Name1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine
SMILESCOCC(C)NCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H14Cl5NO2/c1-6(5-19-2)18-3-4-20-12-10(16)8(14)7(13)9(15)11(12)17/h6,18H,3-5H2,1-2H3
InChIKeyBRZUSTKWCKAGIY-UHFFFAOYSA-N
XLogP4.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.96
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-2-amine
CID 55088685
1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 43199128
ethane;1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 142226149
N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1-methoxypropan-2-amine
CID 115697129
N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-1-methoxypropan-2-amine
CID 64601439
1-methoxy-N-(2-propan-2-yloxyethyl)propan-2-amine
CID 60688575
1-methoxy-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine
CID 62572002
N-[2-(4-bromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 60688516
1-methoxy-N-[2-(2-methylphenoxy)ethyl]propan-2-amine
CID 60688548
N-[2-(4-tert-butylphenoxy)ethyl]-1-methoxypropan-2-amine
CID 60688624
1-methoxy-N-[2-[2-(2-methylpropoxy)ethoxy]ethyl]propan-2-amine
CID 106450224
N-[2-(2,4-dibromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 55093203

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine?
The IUPAC name of 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine (CID 63515565) is 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine.
What is the SMILES notation for 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine?
The canonical SMILES for 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine is COCC(C)NCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine?
The InChIKey is BRZUSTKWCKAGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl5NO2/c1-6(5-19-2)18-3-4-20-12-10(16)8(14)7(13)9(15)11(12)17/h6,18H,3-5H2,1-2H3.
What are the key properties of 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine?
1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine has a molecular weight of 381.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]propan-2-amine is sourced from PubChem (CID 63515565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).