4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline

C11H15BrN2O3 — CID 107081170

IUPAC4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
SMILESCOCCN(C)c1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O3/c1-13(5-6-17-2)10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyQXQGWUMHUASPCV-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.57
Rot. Bonds6

About 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline

4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline (PubChem CID 107081170) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
PubChem CID107081170
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
SMILESCOCCN(C)c1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O3/c1-13(5-6-17-2)10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyQXQGWUMHUASPCV-UHFFFAOYSA-N
XLogP2.57
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
CID 107081496
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid
CID 151745509
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 62244966

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline?
The IUPAC name of 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline (CID 107081170) is 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline is COCCN(C)c1ccc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline?
The InChIKey is QXQGWUMHUASPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-13(5-6-17-2)10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline?
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline has a molecular weight of 303.16 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 107081170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).