2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile

C13H17ClN2O — CID 106675859

IUPAC2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile
SMILESCOC(C)(C)CC(C#N)Nc1ccccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-13(2,17-3)8-10(9-15)16-12-7-5-4-6-11(12)14/h4-7,10,16H,8H2,1-3H3
InChIKeyFAMXIIAYIJNPOQ-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.46
Rot. Bonds5

About 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile

2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile (PubChem CID 106675859) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile
PubChem CID106675859
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile
SMILESCOC(C)(C)CC(C#N)Nc1ccccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-13(2,17-3)8-10(9-15)16-12-7-5-4-6-11(12)14/h4-7,10,16H,8H2,1-3H3
InChIKeyFAMXIIAYIJNPOQ-UHFFFAOYSA-N
XLogP3.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile?
The IUPAC name of 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile (CID 106675859) is 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile.
What is the SMILES notation for 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile?
The canonical SMILES for 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile is COC(C)(C)CC(C#N)Nc1ccccc1Cl.
What is the InChIKey of 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile?
The InChIKey is FAMXIIAYIJNPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2,17-3)8-10(9-15)16-12-7-5-4-6-11(12)14/h4-7,10,16H,8H2,1-3H3.
What are the key properties of 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile?
2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile has a molecular weight of 252.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile is sourced from PubChem (CID 106675859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).