2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide

C13H19ClN2O — CID 169368507

IUPAC2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide
SMILESCC(C)(C)COc1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C13H19ClN2O/c1-13(2,3)9-17-11-6-4-10(5-7-11)16-12(15)8-14/h4-7H,8-9H2,1-3H3,(H2,15,16)
InChIKeyUAXINDJECNNXGB-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.34
Rot. Bonds4

About 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide

2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide (PubChem CID 169368507) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide
PubChem CID169368507
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide
SMILESCC(C)(C)COc1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C13H19ClN2O/c1-13(2,3)9-17-11-6-4-10(5-7-11)16-12(15)8-14/h4-7H,8-9H2,1-3H3,(H2,15,16)
InChIKeyUAXINDJECNNXGB-UHFFFAOYSA-N
XLogP3.34
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide (CID 169368507) is 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide is CC(C)(C)COc1ccc(/N=C(/N)CCl)cc1.
What is the InChIKey of 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide?
The InChIKey is UAXINDJECNNXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-13(2,3)9-17-11-6-4-10(5-7-11)16-12(15)8-14/h4-7H,8-9H2,1-3H3,(H2,15,16).
What are the key properties of 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide?
2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide has a molecular weight of 254.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide is sourced from PubChem (CID 169368507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).