N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide

C13H16ClN3 — CID 129362965

IUPACN'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide
SMILESC/C(=N\[C@@H](c1ccc(Cl)cc1)C(C)C)NC#N
InChIInChI=1S/C13H16ClN3/c1-9(2)13(17-10(3)16-8-15)11-4-6-12(14)7-5-11/h4-7,9,13H,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyPNYRERZFLZRGKD-CYBMUJFWSA-N
MW249.74 g/mol
LogP3.53
Rot. Bonds3

About N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide

N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide (PubChem CID 129362965) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide.

Molecular Properties

Compound NameN'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide
PubChem CID129362965
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC NameN'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide
SMILESC/C(=N\[C@@H](c1ccc(Cl)cc1)C(C)C)NC#N
InChIInChI=1S/C13H16ClN3/c1-9(2)13(17-10(3)16-8-15)11-4-6-12(14)7-5-11/h4-7,9,13H,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyPNYRERZFLZRGKD-CYBMUJFWSA-N
XLogP3.53
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide?
The IUPAC name of N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide (CID 129362965) is N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide.
What is the SMILES notation for N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide?
The canonical SMILES for N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide is C/C(=N\[C@@H](c1ccc(Cl)cc1)C(C)C)NC#N.
What is the InChIKey of N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide?
The InChIKey is PNYRERZFLZRGKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(2)13(17-10(3)16-8-15)11-4-6-12(14)7-5-11/h4-7,9,13H,1-3H3,(H,16,17)/t13-/m1/s1.
What are the key properties of N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide?
N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide has a molecular weight of 249.74 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide is sourced from PubChem (CID 129362965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).