4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline

C12H17BrN2O4 — CID 60647488

IUPAC4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
SMILESCOCCN(CCOC)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O4/c1-18-7-5-14(6-8-19-2)11-4-3-10(13)9-12(11)15(16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyDORHWRURYOSXHR-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.46
Rot. Bonds8

About 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline

4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline (PubChem CID 60647488) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
PubChem CID60647488
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
SMILESCOCCN(CCOC)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O4/c1-18-7-5-14(6-8-19-2)11-4-3-10(13)9-12(11)15(16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyDORHWRURYOSXHR-UHFFFAOYSA-N
XLogP2.46
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.46
H-Bond Donors ≤ 50
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

2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol
CID 115672573
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
CID 107081496
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 55130087
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
2-(aminomethyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 61418446
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline?
The IUPAC name of 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline (CID 60647488) is 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline is COCCN(CCOC)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline?
The InChIKey is DORHWRURYOSXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-18-7-5-14(6-8-19-2)11-4-3-10(13)9-12(11)15(16)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline?
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline has a molecular weight of 333.18 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline is sourced from PubChem (CID 60647488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).