4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline

C12H17BrN2O3 — CID 82959767

IUPAC4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
SMILESCOCCN(c1ccc(Br)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H17BrN2O3/c1-9(2)14(6-7-18-3)11-5-4-10(13)8-12(11)15(16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyWXPQJXTZPOZMCS-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.22
Rot. Bonds6

About 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline

4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline (PubChem CID 82959767) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
PubChem CID82959767
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
SMILESCOCCN(c1ccc(Br)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H17BrN2O3/c1-9(2)14(6-7-18-3)11-5-4-10(13)8-12(11)15(16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyWXPQJXTZPOZMCS-UHFFFAOYSA-N
XLogP3.22
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol
CID 115672573
2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82968759
4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 113459326
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline?
The IUPAC name of 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline (CID 82959767) is 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline.
What is the SMILES notation for 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline?
The canonical SMILES for 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline is COCCN(c1ccc(Br)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline?
The InChIKey is WXPQJXTZPOZMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-9(2)14(6-7-18-3)11-5-4-10(13)8-12(11)15(16)17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline?
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline has a molecular weight of 317.18 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline is sourced from PubChem (CID 82959767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).