ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide

C16H28N2O — CID 176944105

IUPACethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide
SMILESCC.CC(C)C(C)c1ccc(/C(N)=N/CCO)cc1
InChIInChI=1S/C14H22N2O.C2H6/c1-10(2)11(3)12-4-6-13(7-5-12)14(15)16-8-9-17;1-2/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16);1-2H3
InChIKeyVTJBBRKZIKPUJO-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.17
Rot. Bonds5

About ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide

ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide (PubChem CID 176944105) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Nameethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide
PubChem CID176944105
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Nameethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide
SMILESCC.CC(C)C(C)c1ccc(/C(N)=N/CCO)cc1
InChIInChI=1S/C14H22N2O.C2H6/c1-10(2)11(3)12-4-6-13(7-5-12)14(15)16-8-9-17;1-2/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16);1-2H3
InChIKeyVTJBBRKZIKPUJO-UHFFFAOYSA-N
XLogP3.17
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide?
The IUPAC name of ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide (CID 176944105) is ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide.
What is the SMILES notation for ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide?
The canonical SMILES for ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide is CC.CC(C)C(C)c1ccc(/C(N)=N/CCO)cc1.
What is the InChIKey of ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide?
The InChIKey is VTJBBRKZIKPUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O.C2H6/c1-10(2)11(3)12-4-6-13(7-5-12)14(15)16-8-9-17;1-2/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16);1-2H3.
What are the key properties of ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide?
ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide has a molecular weight of 264.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-(2-hydroxyethyl)-4-(3-methylbutan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 176944105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).