N-ethyl-5-nitro-2,4-dipropoxyaniline

C14H22N2O4 — CID 96710244

IUPACN-ethyl-5-nitro-2,4-dipropoxyaniline
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1NCC
InChIInChI=1S/C14H22N2O4/c1-4-7-19-13-10-14(20-8-5-2)12(16(17)18)9-11(13)15-6-3/h9-10,15H,4-8H2,1-3H3
InChIKeyBBSJDDNXTUHCAQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.60
Rot. Bonds9

About N-ethyl-5-nitro-2,4-dipropoxyaniline

N-ethyl-5-nitro-2,4-dipropoxyaniline (PubChem CID 96710244) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-ethyl-5-nitro-2,4-dipropoxyaniline.

Molecular Properties

Compound NameN-ethyl-5-nitro-2,4-dipropoxyaniline
PubChem CID96710244
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-ethyl-5-nitro-2,4-dipropoxyaniline
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1NCC
InChIInChI=1S/C14H22N2O4/c1-4-7-19-13-10-14(20-8-5-2)12(16(17)18)9-11(13)15-6-3/h9-10,15H,4-8H2,1-3H3
InChIKeyBBSJDDNXTUHCAQ-UHFFFAOYSA-N
XLogP3.60
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
N-(5-chloro-4-nitro-2-propoxyphenyl)acetamide
CID 2780656
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
1-ethenyl-2-methyl-4-nitro-5-propoxybenzene
CID 67071026
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
N-ethyl-2,5-dipropoxyaniline
CID 82267866
1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium
CID 138620313

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-nitro-2,4-dipropoxyaniline?
The IUPAC name of N-ethyl-5-nitro-2,4-dipropoxyaniline (CID 96710244) is N-ethyl-5-nitro-2,4-dipropoxyaniline.
What is the SMILES notation for N-ethyl-5-nitro-2,4-dipropoxyaniline?
The canonical SMILES for N-ethyl-5-nitro-2,4-dipropoxyaniline is CCCOc1cc(OCCC)c([N+](=O)[O-])cc1NCC.
What is the InChIKey of N-ethyl-5-nitro-2,4-dipropoxyaniline?
The InChIKey is BBSJDDNXTUHCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-7-19-13-10-14(20-8-5-2)12(16(17)18)9-11(13)15-6-3/h9-10,15H,4-8H2,1-3H3.
What are the key properties of N-ethyl-5-nitro-2,4-dipropoxyaniline?
N-ethyl-5-nitro-2,4-dipropoxyaniline has a molecular weight of 282.34 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-nitro-2,4-dipropoxyaniline is sourced from PubChem (CID 96710244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).