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

C10H14BrN3O2 — CID 114900661

IUPACN'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
SMILESCCN(CCN)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H14BrN3O2/c1-2-13(6-5-12)10-4-3-8(14(15)16)7-9(10)11/h3-4,7H,2,5-6,12H2,1H3
InChIKeyNWQWFIBMCVJVJQ-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.14
Rot. Bonds5

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

N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine (PubChem CID 114900661) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
PubChem CID114900661
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC NameN'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
SMILESCCN(CCN)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H14BrN3O2/c1-2-13(6-5-12)10-4-3-8(14(15)16)7-9(10)11/h3-4,7H,2,5-6,12H2,1H3
InChIKeyNWQWFIBMCVJVJQ-UHFFFAOYSA-N
XLogP2.14
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine
CID 106511695
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
N'-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 114900595
N'-ethyl-N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 114900667
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 133279235
N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
2-[2-(difluoromethyl)-N-ethyl-4-nitroanilino]ethanol
CID 55230998

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine?
The IUPAC name of N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine (CID 114900661) is N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine?
The canonical SMILES for N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine is CCN(CCN)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine?
The InChIKey is NWQWFIBMCVJVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-2-13(6-5-12)10-4-3-8(14(15)16)7-9(10)11/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine?
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine has a molecular weight of 288.14 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 114900661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).