N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine

C11H16BrN3O3 — CID 83030287

IUPACN'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H16BrN3O3/c1-18-7-6-13-4-5-14-11-3-2-9(15(16)17)8-10(11)12/h2-3,8,13-14H,4-7H2,1H3
InChIKeyLLPYJFVIKFFIJW-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.01
Rot. Bonds8

About N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine

N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine (PubChem CID 83030287) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
PubChem CID83030287
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC NameN'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H16BrN3O3/c1-18-7-6-13-4-5-14-11-3-2-9(15(16)17)8-10(11)12/h2-3,8,13-14H,4-7H2,1H3
InChIKeyLLPYJFVIKFFIJW-UHFFFAOYSA-N
XLogP2.01
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
CID 115658462
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459089
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119
2-(2,4-dinitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 66222655
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine (CID 83030287) is N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine is COCCNCCNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The InChIKey is LLPYJFVIKFFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-18-7-6-13-4-5-14-11-3-2-9(15(16)17)8-10(11)12/h2-3,8,13-14H,4-7H2,1H3.
What are the key properties of N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine?
N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine has a molecular weight of 318.17 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 83030287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).