N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline

C12H18BrN3O4 — CID 135259095

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
SMILESNCCOCCOCCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BrN3O4/c13-10-1-2-11(12(9-10)16(17)18)15-4-6-20-8-7-19-5-3-14/h1-2,9,15H,3-8,14H2
InChIKeyBNRKGZFTZTXBIF-UHFFFAOYSA-N
MW348.20 g/mol
LogP1.76
Rot. Bonds10

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline (PubChem CID 135259095) has the molecular formula C12H18BrN3O4 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
PubChem CID135259095
Molecular FormulaC12H18BrN3O4
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
SMILESNCCOCCOCCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BrN3O4/c13-10-1-2-11(12(9-10)16(17)18)15-4-6-20-8-7-19-5-3-14/h1-2,9,15H,3-8,14H2
InChIKeyBNRKGZFTZTXBIF-UHFFFAOYSA-N
XLogP1.76
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
N-[2-(2-aminoethoxy)ethyl]-4-azido-2-nitroaniline
CID 20752290
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
CID 135258913
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
CID 103853707
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline (CID 135259095) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline is NCCOCCOCCNc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline?
The InChIKey is BNRKGZFTZTXBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4/c13-10-1-2-11(12(9-10)16(17)18)15-4-6-20-8-7-19-5-3-14/h1-2,9,15H,3-8,14H2.
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline has a molecular weight of 348.20 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline is sourced from PubChem (CID 135259095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).