N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C13H19BrFN3O4 — CID 142541444

IUPACN-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNc1c(OC)cc(Br)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H19BrFN3O4/c1-17(6-7-21-2)5-4-16-12-10(22-3)8-9(14)11(15)13(12)18(19)20/h8,16H,4-7H2,1-3H3
InChIKeyYRMSOMUUNCFOMN-UHFFFAOYSA-N
MW380.21 g/mol
LogP2.50
Rot. Bonds9

About N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 142541444) has the molecular formula C13H19BrFN3O4 and a molecular weight of 380.21 g/mol. Its IUPAC name is N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID142541444
Molecular FormulaC13H19BrFN3O4
Molecular Weight380.21 g/mol
Exact Mass379.05
IUPAC NameN-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNc1c(OC)cc(Br)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H19BrFN3O4/c1-17(6-7-21-2)5-4-16-12-10(22-3)8-9(14)11(15)13(12)18(19)20/h8,16H,4-7H2,1-3H3
InChIKeyYRMSOMUUNCFOMN-UHFFFAOYSA-N
XLogP2.50
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 142541444) is N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNc1c(OC)cc(Br)c(F)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is YRMSOMUUNCFOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O4/c1-17(6-7-21-2)5-4-16-12-10(22-3)8-9(14)11(15)13(12)18(19)20/h8,16H,4-7H2,1-3H3.
What are the key properties of N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 380.21 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluoro-6-methoxy-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 142541444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).