2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide

C12H15ClN2O2 — CID 169366862

IUPAC2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide
SMILESCCCc1cc2c(cc1/N=C(/N)CCl)OCO2
InChIInChI=1S/C12H15ClN2O2/c1-2-3-8-4-10-11(17-7-16-10)5-9(8)15-12(14)6-13/h4-5H,2-3,6-7H2,1H3,(H2,14,15)
InChIKeyXRJUCEILWLFLIS-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.60
Rot. Bonds4

About 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide

2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide (PubChem CID 169366862) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide
PubChem CID169366862
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide
SMILESCCCc1cc2c(cc1/N=C(/N)CCl)OCO2
InChIInChI=1S/C12H15ClN2O2/c1-2-3-8-4-10-11(17-7-16-10)5-9(8)15-12(14)6-13/h4-5H,2-3,6-7H2,1H3,(H2,14,15)
InChIKeyXRJUCEILWLFLIS-UHFFFAOYSA-N
XLogP2.60
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide (CID 169366862) is 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide is CCCc1cc2c(cc1/N=C(/N)CCl)OCO2.
What is the InChIKey of 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide?
The InChIKey is XRJUCEILWLFLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-2-3-8-4-10-11(17-7-16-10)5-9(8)15-12(14)6-13/h4-5H,2-3,6-7H2,1H3,(H2,14,15).
What are the key properties of 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide?
2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide has a molecular weight of 254.72 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(6-propyl-1,3-benzodioxol-5-yl)ethanimidamide is sourced from PubChem (CID 169366862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).