2-(butoxymethyl)-6-nitro-N-propylaniline

C14H22N2O3 — CID 107352305

IUPAC2-(butoxymethyl)-6-nitro-N-propylaniline
SMILESCCCCOCc1cccc([N+](=O)[O-])c1NCCC
InChIInChI=1S/C14H22N2O3/c1-3-5-10-19-11-12-7-6-8-13(16(17)18)14(12)15-9-4-2/h6-8,15H,3-5,9-11H2,1-2H3
InChIKeyAESXVKHKOVHPLM-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.73
Rot. Bonds9

About 2-(butoxymethyl)-6-nitro-N-propylaniline

2-(butoxymethyl)-6-nitro-N-propylaniline (PubChem CID 107352305) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(butoxymethyl)-6-nitro-N-propylaniline.

Molecular Properties

Compound Name2-(butoxymethyl)-6-nitro-N-propylaniline
PubChem CID107352305
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-(butoxymethyl)-6-nitro-N-propylaniline
SMILESCCCCOCc1cccc([N+](=O)[O-])c1NCCC
InChIInChI=1S/C14H22N2O3/c1-3-5-10-19-11-12-7-6-8-13(16(17)18)14(12)15-9-4-2/h6-8,15H,3-5,9-11H2,1-2H3
InChIKeyAESXVKHKOVHPLM-UHFFFAOYSA-N
XLogP3.73
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.73
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'}

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Related Compounds

2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456
2-(2-butoxyethoxymethyl)-6-nitroaniline
CID 107352236
N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline
CID 107352511
2-(hexoxymethyl)-6-nitroaniline
CID 107352254
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline
CID 107352354
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
CID 107352650

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-6-nitro-N-propylaniline?
The IUPAC name of 2-(butoxymethyl)-6-nitro-N-propylaniline (CID 107352305) is 2-(butoxymethyl)-6-nitro-N-propylaniline.
What is the SMILES notation for 2-(butoxymethyl)-6-nitro-N-propylaniline?
The canonical SMILES for 2-(butoxymethyl)-6-nitro-N-propylaniline is CCCCOCc1cccc([N+](=O)[O-])c1NCCC.
What is the InChIKey of 2-(butoxymethyl)-6-nitro-N-propylaniline?
The InChIKey is AESXVKHKOVHPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-5-10-19-11-12-7-6-8-13(16(17)18)14(12)15-9-4-2/h6-8,15H,3-5,9-11H2,1-2H3.
What are the key properties of 2-(butoxymethyl)-6-nitro-N-propylaniline?
2-(butoxymethyl)-6-nitro-N-propylaniline has a molecular weight of 266.34 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-6-nitro-N-propylaniline is sourced from PubChem (CID 107352305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).