5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline

C14H20N2O3 — CID 106205232

IUPAC5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline
SMILESCNc1cc(COCCC2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-15-13-9-12(5-6-14(13)16(17)18)10-19-8-7-11-3-2-4-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3
InChIKeyJFLKRFJXGBCYKS-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.34
Rot. Bonds7

About 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline

5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline (PubChem CID 106205232) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline
PubChem CID106205232
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline
SMILESCNc1cc(COCCC2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-15-13-9-12(5-6-14(13)16(17)18)10-19-8-7-11-3-2-4-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3
InChIKeyJFLKRFJXGBCYKS-UHFFFAOYSA-N
XLogP3.34
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-cyclobutylethoxymethyl)-N-methyl-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

[4-(3-Aminopropylamino)-3-nitrophenyl]methanol;hydrochloride
CID 90668014
Ethyl 4-amino-3-nitrobenzimidate
CID 53872271
1-[4-(3-Aminopropylamino)-3-nitrophenyl]ethanol;hydrochloride
CID 90668018
[2-Fluoro-4-(methylamino)-5-nitrophenyl]methanol
CID 59395153
N-(4-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-nitroaniline
CID 70964051
2-Fluoro-3-(methoxymethyl)-6-nitroaniline
CID 123473412
1-[4-(Methoxymethyl)-2-nitrophenyl]-4-(trifluoromethyl)piperidine
CID 156503556
[3-Fluoro-5-(methylamino)-4-nitrophenyl]methanol
CID 166102407
[4-(1,3-Dioxan-2-yl)-2-nitrophenyl]methylamine
CID 602125
[4-(Methylamino)-3-nitrophenyl]methanol
CID 12323420
[4-(3-Aminopropylamino)-3-nitrophenyl]methanol
CID 16657872
N-methyl-2-nitro-4-(2,2,2-trifluoroethoxymethyl)aniline
CID 55044920

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline?
The IUPAC name of 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline (CID 106205232) is 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline is CNc1cc(COCCC2CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline?
The InChIKey is JFLKRFJXGBCYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-15-13-9-12(5-6-14(13)16(17)18)10-19-8-7-11-3-2-4-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3.
What are the key properties of 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline?
5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 106205232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).