N-butyl-4-ethyl-3-nitroaniline

C12H18N2O2 — CID 43733217

IUPACN-butyl-4-ethyl-3-nitroaniline
SMILESCCCCNc1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2/c1-3-5-8-13-11-7-6-10(4-2)12(9-11)14(15)16/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyIAGYXJIIZWXPGK-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.37
Rot. Bonds6

About N-butyl-4-ethyl-3-nitroaniline

N-butyl-4-ethyl-3-nitroaniline (PubChem CID 43733217) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-butyl-4-ethyl-3-nitroaniline.

Molecular Properties

Compound NameN-butyl-4-ethyl-3-nitroaniline
PubChem CID43733217
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-butyl-4-ethyl-3-nitroaniline
SMILESCCCCNc1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2/c1-3-5-8-13-11-7-6-10(4-2)12(9-11)14(15)16/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyIAGYXJIIZWXPGK-UHFFFAOYSA-N
XLogP3.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-ethyl-3-nitroaniline?
The IUPAC name of N-butyl-4-ethyl-3-nitroaniline (CID 43733217) is N-butyl-4-ethyl-3-nitroaniline.
What is the SMILES notation for N-butyl-4-ethyl-3-nitroaniline?
The canonical SMILES for N-butyl-4-ethyl-3-nitroaniline is CCCCNc1ccc(CC)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-ethyl-3-nitroaniline?
The InChIKey is IAGYXJIIZWXPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-5-8-13-11-7-6-10(4-2)12(9-11)14(15)16/h6-7,9,13H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-4-ethyl-3-nitroaniline?
N-butyl-4-ethyl-3-nitroaniline has a molecular weight of 222.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-ethyl-3-nitroaniline is sourced from PubChem (CID 43733217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).