3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine

C12H17BrN2O3 — CID 65429816

IUPAC3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine
SMILESCCNCC(C)COc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-14-7-9(2)8-18-12-5-4-10(13)6-11(12)15(16)17/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeyLCWQJEPXTBRQGV-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.98
Rot. Bonds7

About 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine

3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine (PubChem CID 65429816) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine
PubChem CID65429816
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine
SMILESCCNCC(C)COc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-14-7-9(2)8-18-12-5-4-10(13)6-11(12)15(16)17/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeyLCWQJEPXTBRQGV-UHFFFAOYSA-N
XLogP2.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal
CID 167081408
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
3-(6-bromonaphthalen-2-yl)oxy-N-ethyl-2-methylpropan-1-amine
CID 62459947
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429
2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372356
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
3-(4-bromo-2-nitrophenoxy)-2-methyl-2-(methylamino)propanamide
CID 65429457
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine (CID 65429816) is 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine is CCNCC(C)COc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine?
The InChIKey is LCWQJEPXTBRQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-14-7-9(2)8-18-12-5-4-10(13)6-11(12)15(16)17/h4-6,9,14H,3,7-8H2,1-2H3.
What are the key properties of 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine?
3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine has a molecular weight of 317.18 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine is sourced from PubChem (CID 65429816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).