2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine

C14H21N3O4 — CID 115306266

IUPAC2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
SMILESCCC(N)(CC)CNc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C14H21N3O4/c1-3-14(15,4-2)9-16-10-7-12-13(21-6-5-20-12)8-11(10)17(18)19/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyTVMFMTZDGHKACH-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.30
Rot. Bonds6

About 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine

2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine (PubChem CID 115306266) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
PubChem CID115306266
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
SMILESCCC(N)(CC)CNc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C14H21N3O4/c1-3-14(15,4-2)9-16-10-7-12-13(21-6-5-20-12)8-11(10)17(18)19/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyTVMFMTZDGHKACH-UHFFFAOYSA-N
XLogP2.30
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine (CID 115306266) is 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine is CCC(N)(CC)CNc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine?
The InChIKey is TVMFMTZDGHKACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-14(15,4-2)9-16-10-7-12-13(21-6-5-20-12)8-11(10)17(18)19/h7-8,16H,3-6,9,15H2,1-2H3.
What are the key properties of 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine?
2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine has a molecular weight of 295.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine is sourced from PubChem (CID 115306266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).