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

C15H22N2O3 — CID 64851910

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
SMILESCCOC1CC(Nc2ccc([N+](=O)[O-])cc2C)C1(C)C
InChIInChI=1S/C15H22N2O3/c1-5-20-14-9-13(15(14,3)4)16-12-7-6-11(17(18)19)8-10(12)2/h6-8,13-14,16H,5,9H2,1-4H3
InChIKeyQDWOMWFBATVEBJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.52
Rot. Bonds5

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

N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline (PubChem CID 64851910) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
PubChem CID64851910
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
SMILESCCOC1CC(Nc2ccc([N+](=O)[O-])cc2C)C1(C)C
InChIInChI=1S/C15H22N2O3/c1-5-20-14-9-13(15(14,3)4)16-12-7-6-11(17(18)19)8-10(12)2/h6-8,13-14,16H,5,9H2,1-4H3
InChIKeyQDWOMWFBATVEBJ-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

N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 103742777
N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
CID 64851524
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
CID 103742787
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
CID 64853264
N-(2-ethylcyclopropyl)-2-methyl-4-nitroaniline
CID 103720942
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4-dimethylaniline
CID 64850915
3-ethoxy-2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclobutan-1-amine
CID 64851923
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
4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 64686504

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline (CID 64851910) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline is CCOC1CC(Nc2ccc([N+](=O)[O-])cc2C)C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline?
The InChIKey is QDWOMWFBATVEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-20-14-9-13(15(14,3)4)16-12-7-6-11(17(18)19)8-10(12)2/h6-8,13-14,16H,5,9H2,1-4H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-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)-2-methyl-4-nitroaniline is sourced from PubChem (CID 64851910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).