2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol

C12H17BrN2O4 — CID 114243049

IUPAC2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol
SMILESCN(CCOCCO)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O4/c1-14(4-6-19-7-5-16)9-10-2-3-11(13)12(8-10)15(17)18/h2-3,8,16H,4-7,9H2,1H3
InChIKeyAZUXJTSGKGQYCM-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.80
Rot. Bonds8

About 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol

2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol (PubChem CID 114243049) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol
PubChem CID114243049
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol
SMILESCN(CCOCCO)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O4/c1-14(4-6-19-7-5-16)9-10-2-3-11(13)12(8-10)15(17)18/h2-3,8,16H,4-7,9H2,1H3
InChIKeyAZUXJTSGKGQYCM-UHFFFAOYSA-N
XLogP1.80
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
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

N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287
1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 75470766
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
2-[(3,4-dibromophenyl)methyl-methylamino]ethanol
CID 115879563
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol (CID 114243049) is 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol is CN(CCOCCO)Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol?
The InChIKey is AZUXJTSGKGQYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-14(4-6-19-7-5-16)9-10-2-3-11(13)12(8-10)15(17)18/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol?
2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol has a molecular weight of 333.18 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol is sourced from PubChem (CID 114243049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).