3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine

C13H19N3O2 — CID 80782218

IUPAC3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCN(c1cc(N)cc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C13H19N3O2/c1-2-15(11-5-3-4-6-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6,14H2,1H3
InChIKeyNUORMLUPVUXKGN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.95
Rot. Bonds4

About 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80782218) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80782218
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCN(c1cc(N)cc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C13H19N3O2/c1-2-15(11-5-3-4-6-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6,14H2,1H3
InChIKeyNUORMLUPVUXKGN-UHFFFAOYSA-N
XLogP2.95
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80782218) is 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine is CCN(c1cc(N)cc([N+](=O)[O-])c1)C1CCCC1.
What is the InChIKey of 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is NUORMLUPVUXKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-15(11-5-3-4-6-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6,14H2,1H3.
What are the key properties of 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 249.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80782218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).