N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide

C12H17ClN2O — CID 169365680

IUPACN'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide
SMILESCCC(C)Oc1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C12H17ClN2O/c1-3-9(2)16-11-6-4-10(5-7-11)15-12(14)8-13/h4-7,9H,3,8H2,1-2H3,(H2,14,15)
InChIKeyGXANRVZVVMOKPW-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.09
Rot. Bonds5

About N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide

N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide (PubChem CID 169365680) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide
PubChem CID169365680
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC NameN'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide
SMILESCCC(C)Oc1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C12H17ClN2O/c1-3-9(2)16-11-6-4-10(5-7-11)15-12(14)8-13/h4-7,9H,3,8H2,1-2H3,(H2,14,15)
InChIKeyGXANRVZVVMOKPW-UHFFFAOYSA-N
XLogP3.09
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.09
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 N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide?
The IUPAC name of N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide (CID 169365680) is N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide.
What is the SMILES notation for N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide?
The canonical SMILES for N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide is CCC(C)Oc1ccc(/N=C(/N)CCl)cc1.
What is the InChIKey of N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide?
The InChIKey is GXANRVZVVMOKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-3-9(2)16-11-6-4-10(5-7-11)15-12(14)8-13/h4-7,9H,3,8H2,1-2H3,(H2,14,15).
What are the key properties of N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide?
N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide has a molecular weight of 240.73 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-butan-2-yloxyphenyl)-2-chloroethanimidamide is sourced from PubChem (CID 169365680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).