N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline

C15H22N2O3 — CID 64851524

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
SMILESCCOC1CC(Nc2ccc(C)cc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C15H22N2O3/c1-5-20-14-9-13(15(14,3)4)16-11-7-6-10(2)8-12(11)17(18)19/h6-8,13-14,16H,5,9H2,1-4H3
InChIKeyHKLVYGFJERBSEI-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.52
Rot. Bonds5

About N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline

N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline (PubChem CID 64851524) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
PubChem CID64851524
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
SMILESCCOC1CC(Nc2ccc(C)cc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C15H22N2O3/c1-5-20-14-9-13(15(14,3)4)16-11-7-6-10(2)8-12(11)17(18)19/h6-8,13-14,16H,5,9H2,1-4H3
InChIKeyHKLVYGFJERBSEI-UHFFFAOYSA-N
XLogP3.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.52
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

4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 64851910
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
CID 64853264
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline
CID 104917678
2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-5-methylaniline
CID 107630674
4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline
CID 65168016
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol
CID 65294274
4-bromo-N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methylaniline
CID 64850520
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-ethylaniline
CID 64852282
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136964232
N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 103742777
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4-dimethylaniline
CID 64850915

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline (CID 64851524) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline is CCOC1CC(Nc2ccc(C)cc2[N+](=O)[O-])C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline?
The InChIKey is HKLVYGFJERBSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-20-14-9-13(15(14,3)4)16-11-7-6-10(2)8-12(11)17(18)19/h6-8,13-14,16H,5,9H2,1-4H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline has a molecular weight of 278.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline is sourced from PubChem (CID 64851524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).