1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol

C11H14BrClN2O4 — CID 43379235

IUPAC1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
SMILESCCNCC(O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrClN2O4/c1-2-14-5-8(16)6-19-11-9(12)3-7(13)4-10(11)15(17)18/h3-4,8,14,16H,2,5-6H2,1H3
InChIKeyPXYSEUIYRVBKQC-UHFFFAOYSA-N
MW353.60 g/mol
LogP2.36
Rot. Bonds7

About 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol

1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol (PubChem CID 43379235) has the molecular formula C11H14BrClN2O4 and a molecular weight of 353.60 g/mol. Its IUPAC name is 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
PubChem CID43379235
Molecular FormulaC11H14BrClN2O4
Molecular Weight353.60 g/mol
Exact Mass351.98
IUPAC Name1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
SMILESCCNCC(O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrClN2O4/c1-2-14-5-8(16)6-19-11-9(12)3-7(13)4-10(11)15(17)18/h3-4,8,14,16H,2,5-6H2,1H3
InChIKeyPXYSEUIYRVBKQC-UHFFFAOYSA-N
XLogP2.36
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
CID 43538092
N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine
CID 171606394
1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476191
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173
4-(2-bromo-4-chloro-6-nitrophenoxy)butanehydrazide
CID 63569638
1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476087
2-(2-bromo-4-chloro-6-nitrophenoxy)pentanehydrazide
CID 83048156
1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 43166275
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
CID 66335978

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol?
The IUPAC name of 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol (CID 43379235) is 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol is CCNCC(O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol?
The InChIKey is PXYSEUIYRVBKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O4/c1-2-14-5-8(16)6-19-11-9(12)3-7(13)4-10(11)15(17)18/h3-4,8,14,16H,2,5-6H2,1H3.
What are the key properties of 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol?
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol has a molecular weight of 353.60 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol is sourced from PubChem (CID 43379235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).