2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline

C14H12BrClN2O3 — CID 81280909

IUPAC2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(OCCNc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C14H12BrClN2O3/c15-13-6-1-10(16)9-14(13)17-7-8-21-12-4-2-11(3-5-12)18(19)20/h1-6,9,17H,7-8H2
InChIKeyZJMGKASLHJDPHK-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.50
Rot. Bonds6

About 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline

2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline (PubChem CID 81280909) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
PubChem CID81280909
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(OCCNc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C14H12BrClN2O3/c15-13-6-1-10(16)9-14(13)17-7-8-21-12-4-2-11(3-5-12)18(19)20/h1-6,9,17H,7-8H2
InChIKeyZJMGKASLHJDPHK-UHFFFAOYSA-N
XLogP4.50
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.50
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

2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 81271060
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112589304
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
N-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632332
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline (CID 81280909) is 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline is O=[N+]([O-])c1ccc(OCCNc2cc(Cl)ccc2Br)cc1.
What is the InChIKey of 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline?
The InChIKey is ZJMGKASLHJDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c15-13-6-1-10(16)9-14(13)17-7-8-21-12-4-2-11(3-5-12)18(19)20/h1-6,9,17H,7-8H2.
What are the key properties of 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline?
2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline has a molecular weight of 371.62 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline is sourced from PubChem (CID 81280909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).