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

C12H18BrN3O3 — CID 55130087

IUPACN-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BrN3O3/c1-15(7-8-19-2)6-5-14-11-4-3-10(13)9-12(11)16(17)18/h3-4,9,14H,5-8H2,1-2H3
InChIKeyZFPRZEMTLIMQHD-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.35
Rot. Bonds8

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

N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 55130087) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID55130087
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC NameN-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BrN3O3/c1-15(7-8-19-2)6-5-14-11-4-3-10(13)9-12(11)16(17)18/h3-4,9,14H,5-8H2,1-2H3
InChIKeyZFPRZEMTLIMQHD-UHFFFAOYSA-N
XLogP2.35
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 55126771
N'-(2-methoxyethyl)-N'-methyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 63076409
4-bromo-2-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine
CID 65342624
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 55130087) is N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is ZFPRZEMTLIMQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-15(7-8-19-2)6-5-14-11-4-3-10(13)9-12(11)16(17)18/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 332.20 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 55130087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).