2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine

C12H17BrN2O3 — CID 61373429

IUPAC2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-14(4-2)7-8-18-12-6-5-10(13)9-11(12)15(16)17/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyKRMIQPPKRNJIKM-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.08
Rot. Bonds7

About 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine

2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine (PubChem CID 61373429) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
PubChem CID61373429
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-14(4-2)7-8-18-12-6-5-10(13)9-11(12)15(16)17/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyKRMIQPPKRNJIKM-UHFFFAOYSA-N
XLogP3.08
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-bromo-2-nitro-1-propoxybenzene
CID 61373992
N,N-diethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]ethanamine
CID 43277714
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
N,N-diethyl-2-(4-methoxy-3-nitrophenoxy)ethanamine
CID 59427849
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
2-(4-bromo-2-fluorophenoxy)-N,N-diethylethanamine
CID 58603321
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
2-[ethyl-[2-(2-nitrophenoxy)ethyl]amino]ethanol
CID 60509442
4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
CID 63462706
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine (CID 61373429) is 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine is CCN(CC)CCOc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine?
The InChIKey is KRMIQPPKRNJIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-14(4-2)7-8-18-12-6-5-10(13)9-11(12)15(16)17/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine?
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine has a molecular weight of 317.18 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine is sourced from PubChem (CID 61373429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).