3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine

C11H14Br2N2O3 — CID 62098666

IUPAC3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
SMILESCCNCCCOc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14Br2N2O3/c1-2-14-4-3-5-18-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3
InChIKeyYVOFJUTXVIVLLY-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.50
Rot. Bonds7

About 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine

3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine (PubChem CID 62098666) has the molecular formula C11H14Br2N2O3 and a molecular weight of 382.05 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
PubChem CID62098666
Molecular FormulaC11H14Br2N2O3
Molecular Weight382.05 g/mol
Exact Mass379.94
IUPAC Name3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
SMILESCCNCCCOc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14Br2N2O3/c1-2-14-4-3-5-18-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3
InChIKeyYVOFJUTXVIVLLY-UHFFFAOYSA-N
XLogP3.50
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
4-(2,6-dibromo-4-nitrophenoxy)butanehydrazide
CID 55212631
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine
CID 112649693
N-ethyl-2-(3-fluoro-5-nitrophenoxy)ethanamine
CID 62347822
5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79761181
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine?
The IUPAC name of 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine (CID 62098666) is 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine is CCNCCCOc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine?
The InChIKey is YVOFJUTXVIVLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2O3/c1-2-14-4-3-5-18-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3.
What are the key properties of 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine?
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine has a molecular weight of 382.05 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine is sourced from PubChem (CID 62098666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).