2-(2-chloroanilino)-3-ethylpentanenitrile

C13H17ClN2 — CID 61318905

IUPAC2-(2-chloroanilino)-3-ethylpentanenitrile
SMILESCCC(CC)C(C#N)Nc1ccccc1Cl
InChIInChI=1S/C13H17ClN2/c1-3-10(4-2)13(9-15)16-12-8-6-5-7-11(12)14/h5-8,10,13,16H,3-4H2,1-2H3
InChIKeyFHURAOWNARARRQ-UHFFFAOYSA-N
MW236.75 g/mol
LogP4.08
Rot. Bonds5

About 2-(2-chloroanilino)-3-ethylpentanenitrile

2-(2-chloroanilino)-3-ethylpentanenitrile (PubChem CID 61318905) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 2-(2-chloroanilino)-3-ethylpentanenitrile.

Molecular Properties

Compound Name2-(2-chloroanilino)-3-ethylpentanenitrile
PubChem CID61318905
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name2-(2-chloroanilino)-3-ethylpentanenitrile
SMILESCCC(CC)C(C#N)Nc1ccccc1Cl
InChIInChI=1S/C13H17ClN2/c1-3-10(4-2)13(9-15)16-12-8-6-5-7-11(12)14/h5-8,10,13,16H,3-4H2,1-2H3
InChIKeyFHURAOWNARARRQ-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-3-ethylpentanenitrile?
The IUPAC name of 2-(2-chloroanilino)-3-ethylpentanenitrile (CID 61318905) is 2-(2-chloroanilino)-3-ethylpentanenitrile.
What is the SMILES notation for 2-(2-chloroanilino)-3-ethylpentanenitrile?
The canonical SMILES for 2-(2-chloroanilino)-3-ethylpentanenitrile is CCC(CC)C(C#N)Nc1ccccc1Cl.
What is the InChIKey of 2-(2-chloroanilino)-3-ethylpentanenitrile?
The InChIKey is FHURAOWNARARRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-3-10(4-2)13(9-15)16-12-8-6-5-7-11(12)14/h5-8,10,13,16H,3-4H2,1-2H3.
What are the key properties of 2-(2-chloroanilino)-3-ethylpentanenitrile?
2-(2-chloroanilino)-3-ethylpentanenitrile has a molecular weight of 236.75 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-3-ethylpentanenitrile is sourced from PubChem (CID 61318905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).