N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline

C15H23N3O5 — CID 154125076

IUPACN-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline
SMILESCCOCc1c(CC)cc([N+](=O)[O-])c(NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5/c1-5-10(4)16-14-13(17(19)20)8-11(6-2)12(9-23-7-3)15(14)18(21)22/h8,10,16H,5-7,9H2,1-4H3
InChIKeyOVUYLOLHIGYBSQ-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.81
Rot. Bonds9

About N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline

N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline (PubChem CID 154125076) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline.

Molecular Properties

Compound NameN-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline
PubChem CID154125076
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC NameN-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline
SMILESCCOCc1c(CC)cc([N+](=O)[O-])c(NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5/c1-5-10(4)16-14-13(17(19)20)8-11(6-2)12(9-23-7-3)15(14)18(21)22/h8,10,16H,5-7,9H2,1-4H3
InChIKeyOVUYLOLHIGYBSQ-UHFFFAOYSA-N
XLogP3.81
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline 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-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968
1-N,3-N-di(butan-2-yl)-2,4,6-triethylbenzene-1,3-diamine
CID 87460375
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline?
The IUPAC name of N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline (CID 154125076) is N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline.
What is the SMILES notation for N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline?
The canonical SMILES for N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline is CCOCc1c(CC)cc([N+](=O)[O-])c(NC(C)CC)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline?
The InChIKey is OVUYLOLHIGYBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-5-10(4)16-14-13(17(19)20)8-11(6-2)12(9-23-7-3)15(14)18(21)22/h8,10,16H,5-7,9H2,1-4H3.
What are the key properties of N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline?
N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline has a molecular weight of 325.37 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline is sourced from PubChem (CID 154125076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).