2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide

C15H21ClN2O2 — CID 169367654

IUPAC2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide
SMILESCC1(C)OC(c2cccc(/N=C(/N)CCl)c2)OC1(C)C
InChIInChI=1S/C15H21ClN2O2/c1-14(2)15(3,4)20-13(19-14)10-6-5-7-11(8-10)18-12(17)9-16/h5-8,13H,9H2,1-4H3,(H2,17,18)
InChIKeyPFQDBSYXTSUGLL-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.52
Rot. Bonds3

About 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide

2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide (PubChem CID 169367654) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide
PubChem CID169367654
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide
SMILESCC1(C)OC(c2cccc(/N=C(/N)CCl)c2)OC1(C)C
InChIInChI=1S/C15H21ClN2O2/c1-14(2)15(3,4)20-13(19-14)10-6-5-7-11(8-10)18-12(17)9-16/h5-8,13H,9H2,1-4H3,(H2,17,18)
InChIKeyPFQDBSYXTSUGLL-UHFFFAOYSA-N
XLogP3.52
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.52
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'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide (CID 169367654) is 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide is CC1(C)OC(c2cccc(/N=C(/N)CCl)c2)OC1(C)C.
What is the InChIKey of 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide?
The InChIKey is PFQDBSYXTSUGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-14(2)15(3,4)20-13(19-14)10-6-5-7-11(8-10)18-12(17)9-16/h5-8,13H,9H2,1-4H3,(H2,17,18).
What are the key properties of 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide?
2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide has a molecular weight of 296.80 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide is sourced from PubChem (CID 169367654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).