N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline

C15H22N2O4 — CID 104917678

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline
SMILESCCOC1CC(Nc2cccc(OC)c2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C15H22N2O4/c1-5-21-13-9-12(15(13,2)3)16-10-7-6-8-11(20-4)14(10)17(18)19/h6-8,12-13,16H,5,9H2,1-4H3
InChIKeyQHECYBOJAYRBKS-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.22
Rot. Bonds6

About N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline

N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline (PubChem CID 104917678) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline
PubChem CID104917678
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline
SMILESCCOC1CC(Nc2cccc(OC)c2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C15H22N2O4/c1-5-21-13-9-12(15(13,2)3)16-10-7-6-8-11(20-4)14(10)17(18)19/h6-8,12-13,16H,5,9H2,1-4H3
InChIKeyQHECYBOJAYRBKS-UHFFFAOYSA-N
XLogP3.22
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-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

3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 104917855
N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
CID 64851524
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 64851910
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-ethylaniline
CID 64852282
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoroaniline
CID 64851695
3-ethoxy-2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclobutan-1-amine
CID 64851923
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-(2-methoxyethyl)aniline
CID 102848967
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136964232
2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol
CID 114632931
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
CID 64853264
2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-5-methylaniline
CID 107630674

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline (CID 104917678) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline is CCOC1CC(Nc2cccc(OC)c2[N+](=O)[O-])C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline?
The InChIKey is QHECYBOJAYRBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-21-13-9-12(15(13,2)3)16-10-7-6-8-11(20-4)14(10)17(18)19/h6-8,12-13,16H,5,9H2,1-4H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline has a molecular weight of 294.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline is sourced from PubChem (CID 104917678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).