4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline

C15H21BrN2O3 — CID 65168016

IUPAC4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline
SMILESCCOC1CC(Nc2ccc(Br)cc2[N+](=O)[O-])C1(C)CC
InChIInChI=1S/C15H21BrN2O3/c1-4-15(3)13(9-14(15)21-5-2)17-11-7-6-10(16)8-12(11)18(19)20/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeyJUQRIPPRUHBDLK-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.36
Rot. Bonds6

About 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline

4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline (PubChem CID 65168016) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline
PubChem CID65168016
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline
SMILESCCOC1CC(Nc2ccc(Br)cc2[N+](=O)[O-])C1(C)CC
InChIInChI=1S/C15H21BrN2O3/c1-4-15(3)13(9-14(15)21-5-2)17-11-7-6-10(16)8-12(11)18(19)20/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeyJUQRIPPRUHBDLK-UHFFFAOYSA-N
XLogP4.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.36
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'}

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Related Compounds

5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile
CID 82708652
N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
CID 64851524
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol
CID 65294274
4-chloro-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-methylaniline
CID 65167941
N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-4-fluoro-2-methylaniline
CID 65168180
4-bromo-N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methylaniline
CID 64850520
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 64851910
4-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]-3-methylbenzamide
CID 65167864
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline
CID 104917678

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline (CID 65168016) is 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline is CCOC1CC(Nc2ccc(Br)cc2[N+](=O)[O-])C1(C)CC.
What is the InChIKey of 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline?
The InChIKey is JUQRIPPRUHBDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-15(3)13(9-14(15)21-5-2)17-11-7-6-10(16)8-12(11)18(19)20/h6-8,13-14,17H,4-5,9H2,1-3H3.
What are the key properties of 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline?
4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline has a molecular weight of 357.25 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline is sourced from PubChem (CID 65168016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).