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

C12H17BrN2O3 — CID 107081496

IUPAC4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
SMILESCCN(CCOC)c1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-14(6-7-18-2)11-5-4-10(9-13)8-12(11)15(16)17/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyBIWUUECRKFIJBD-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.96
Rot. Bonds7

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

4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline (PubChem CID 107081496) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
PubChem CID107081496
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
SMILESCCN(CCOC)c1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-14(6-7-18-2)11-5-4-10(9-13)8-12(11)15(16)17/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyBIWUUECRKFIJBD-UHFFFAOYSA-N
XLogP2.96
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.96
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-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol
CID 115672573
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 62244966
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline
CID 91674483
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol
CID 55010631

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline?
The IUPAC name of 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline (CID 107081496) is 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline.
What is the SMILES notation for 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline?
The canonical SMILES for 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline is CCN(CCOC)c1ccc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline?
The InChIKey is BIWUUECRKFIJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-14(6-7-18-2)11-5-4-10(9-13)8-12(11)15(16)17/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline?
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline has a molecular weight of 317.18 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline is sourced from PubChem (CID 107081496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).