5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline

C12H17BrN2O3 — CID 177354701

IUPAC5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline
SMILESCCc1cc([N+](=O)[O-])c(NCC(C)OC)cc1Br
InChIInChI=1S/C12H17BrN2O3/c1-4-9-5-12(15(16)17)11(6-10(9)13)14-7-8(2)18-3/h5-6,8,14H,4,7H2,1-3H3
InChIKeyYYDPPXSQEWSTOQ-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.37
Rot. Bonds6

About 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline

5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline (PubChem CID 177354701) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline
PubChem CID177354701
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline
SMILESCCc1cc([N+](=O)[O-])c(NCC(C)OC)cc1Br
InChIInChI=1S/C12H17BrN2O3/c1-4-9-5-12(15(16)17)11(6-10(9)13)14-7-8(2)18-3/h5-6,8,14H,4,7H2,1-3H3
InChIKeyYYDPPXSQEWSTOQ-UHFFFAOYSA-N
XLogP3.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
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'}

Analyze 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
CID 102700446
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline?
The IUPAC name of 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline (CID 177354701) is 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline is CCc1cc([N+](=O)[O-])c(NCC(C)OC)cc1Br.
What is the InChIKey of 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline?
The InChIKey is YYDPPXSQEWSTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-4-9-5-12(15(16)17)11(6-10(9)13)14-7-8(2)18-3/h5-6,8,14H,4,7H2,1-3H3.
What are the key properties of 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline?
5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline has a molecular weight of 317.18 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline is sourced from PubChem (CID 177354701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).