1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine

C15H25N3O3 — CID 80785199

IUPAC1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(N(CCOC)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-16-13-7-6-8-14(15(13)18(19)20)17(9-10-21-4)11-12(2)3/h6-8,12,16H,5,9-11H2,1-4H3
InChIKeyDAAWZMUTSQDUFE-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.14
Rot. Bonds9

About 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80785199) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
PubChem CID80785199
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(N(CCOC)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-16-13-7-6-8-14(15(13)18(19)20)17(9-10-21-4)11-12(2)3/h6-8,12,16H,5,9-11H2,1-4H3
InChIKeyDAAWZMUTSQDUFE-UHFFFAOYSA-N
XLogP3.14
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine (CID 80785199) is 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine is CCNc1cccc(N(CCOC)CC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is DAAWZMUTSQDUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-16-13-7-6-8-14(15(13)18(19)20)17(9-10-21-4)11-12(2)3/h6-8,12,16H,5,9-11H2,1-4H3.
What are the key properties of 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 295.38 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80785199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).