4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline

C12H16BrN3O4 — CID 168991995

IUPAC4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline
SMILESNc1cc(OCCN2CCOCC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O4/c13-9-7-11(16(17)18)10(14)8-12(9)20-6-3-15-1-4-19-5-2-15/h7-8H,1-6,14H2
InChIKeyJADPHBAZOVZIDQ-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.65
Rot. Bonds5

About 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline

4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline (PubChem CID 168991995) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline
PubChem CID168991995
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline
SMILESNc1cc(OCCN2CCOCC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O4/c13-9-7-11(16(17)18)10(14)8-12(9)20-6-3-15-1-4-19-5-2-15/h7-8H,1-6,14H2
InChIKeyJADPHBAZOVZIDQ-UHFFFAOYSA-N
XLogP1.65
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
CID 59313895
5-bromo-2-fluoro-4-(2-morpholin-4-ylethoxy)benzenesulfonamide
CID 82916643
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
7-(3-morpholin-4-ylpropoxy)-6-nitroquinazolin-4-amine
CID 141038732
4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline
CID 10758766
2-chloro-3-nitrophenol;4-[2-(2-chloro-3-nitrophenoxy)ethyl]morpholine
CID 159494926
4-[2-(2-chloro-3-fluoro-5-nitrophenoxy)ethyl]morpholine
CID 118961391
3-(2-morpholin-4-ylethoxy)benzene-1,2-diamine
CID 91269103
2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
CID 159360431

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline?
The IUPAC name of 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline (CID 168991995) is 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline?
The canonical SMILES for 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline is Nc1cc(OCCN2CCOCC2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline?
The InChIKey is JADPHBAZOVZIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c13-9-7-11(16(17)18)10(14)8-12(9)20-6-3-15-1-4-19-5-2-15/h7-8H,1-6,14H2.
What are the key properties of 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline?
4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline has a molecular weight of 346.18 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline is sourced from PubChem (CID 168991995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).