2-(3-chloroanilino)-2-ethylhexanenitrile

C14H19ClN2 — CID 63951845

IUPAC2-(3-chloroanilino)-2-ethylhexanenitrile
SMILESCCCCC(C#N)(CC)Nc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2/c1-3-5-9-14(4-2,11-16)17-13-8-6-7-12(15)10-13/h6-8,10,17H,3-5,9H2,1-2H3
InChIKeyBUCYNJREXVGBJM-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.61
Rot. Bonds6

About 2-(3-chloroanilino)-2-ethylhexanenitrile

2-(3-chloroanilino)-2-ethylhexanenitrile (PubChem CID 63951845) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 2-(3-chloroanilino)-2-ethylhexanenitrile.

Molecular Properties

Compound Name2-(3-chloroanilino)-2-ethylhexanenitrile
PubChem CID63951845
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name2-(3-chloroanilino)-2-ethylhexanenitrile
SMILESCCCCC(C#N)(CC)Nc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2/c1-3-5-9-14(4-2,11-16)17-13-8-6-7-12(15)10-13/h6-8,10,17H,3-5,9H2,1-2H3
InChIKeyBUCYNJREXVGBJM-UHFFFAOYSA-N
XLogP4.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-2-ethylhexanenitrile?
The IUPAC name of 2-(3-chloroanilino)-2-ethylhexanenitrile (CID 63951845) is 2-(3-chloroanilino)-2-ethylhexanenitrile.
What is the SMILES notation for 2-(3-chloroanilino)-2-ethylhexanenitrile?
The canonical SMILES for 2-(3-chloroanilino)-2-ethylhexanenitrile is CCCCC(C#N)(CC)Nc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloroanilino)-2-ethylhexanenitrile?
The InChIKey is BUCYNJREXVGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c1-3-5-9-14(4-2,11-16)17-13-8-6-7-12(15)10-13/h6-8,10,17H,3-5,9H2,1-2H3.
What are the key properties of 2-(3-chloroanilino)-2-ethylhexanenitrile?
2-(3-chloroanilino)-2-ethylhexanenitrile has a molecular weight of 250.77 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-2-ethylhexanenitrile is sourced from PubChem (CID 63951845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).