N-(2-butoxyethyl)-2-methyl-6-nitroaniline

C13H20N2O3 — CID 78918456

IUPACN-(2-butoxyethyl)-2-methyl-6-nitroaniline
SMILESCCCCOCCNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-3-4-9-18-10-8-14-13-11(2)6-5-7-12(13)15(16)17/h5-7,14H,3-4,8-10H2,1-2H3
InChIKeyXQOGWFRUJWGPRJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.13
Rot. Bonds8

About N-(2-butoxyethyl)-2-methyl-6-nitroaniline

N-(2-butoxyethyl)-2-methyl-6-nitroaniline (PubChem CID 78918456) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(2-butoxyethyl)-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-(2-butoxyethyl)-2-methyl-6-nitroaniline
PubChem CID78918456
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(2-butoxyethyl)-2-methyl-6-nitroaniline
SMILESCCCCOCCNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-3-4-9-18-10-8-14-13-11(2)6-5-7-12(13)15(16)17/h5-7,14H,3-4,8-10H2,1-2H3
InChIKeyXQOGWFRUJWGPRJ-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.13
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 N-(2-butoxyethyl)-2-methyl-6-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

N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
CID 89114186
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
N-(5-methoxypentyl)-2-methyl-6-nitroaniline
CID 113230154
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
CID 135258913
N-(2-ethylhexyl)-2-methyl-6-nitroaniline
CID 107816446
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
N-(2-butoxyethyl)-5-chloro-2-methyl-4-nitroaniline
CID 115555759
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
N-(2-butoxyethyl)-3-nitropyridin-4-amine
CID 61175883

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-2-methyl-6-nitroaniline?
The IUPAC name of N-(2-butoxyethyl)-2-methyl-6-nitroaniline (CID 78918456) is N-(2-butoxyethyl)-2-methyl-6-nitroaniline.
What is the SMILES notation for N-(2-butoxyethyl)-2-methyl-6-nitroaniline?
The canonical SMILES for N-(2-butoxyethyl)-2-methyl-6-nitroaniline is CCCCOCCNc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-butoxyethyl)-2-methyl-6-nitroaniline?
The InChIKey is XQOGWFRUJWGPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-4-9-18-10-8-14-13-11(2)6-5-7-12(13)15(16)17/h5-7,14H,3-4,8-10H2,1-2H3.
What are the key properties of N-(2-butoxyethyl)-2-methyl-6-nitroaniline?
N-(2-butoxyethyl)-2-methyl-6-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-2-methyl-6-nitroaniline is sourced from PubChem (CID 78918456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).