2-(3-chloroanilino)-3-methylpentanenitrile

C12H15ClN2 — CID 61319933

IUPAC2-(3-chloroanilino)-3-methylpentanenitrile
SMILESCCC(C)C(C#N)Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2/c1-3-9(2)12(8-14)15-11-6-4-5-10(13)7-11/h4-7,9,12,15H,3H2,1-2H3
InChIKeySQUQDSWVRKEZLZ-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.69
Rot. Bonds4

About 2-(3-chloroanilino)-3-methylpentanenitrile

2-(3-chloroanilino)-3-methylpentanenitrile (PubChem CID 61319933) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-(3-chloroanilino)-3-methylpentanenitrile.

Molecular Properties

Compound Name2-(3-chloroanilino)-3-methylpentanenitrile
PubChem CID61319933
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-(3-chloroanilino)-3-methylpentanenitrile
SMILESCCC(C)C(C#N)Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2/c1-3-9(2)12(8-14)15-11-6-4-5-10(13)7-11/h4-7,9,12,15H,3H2,1-2H3
InChIKeySQUQDSWVRKEZLZ-UHFFFAOYSA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloroanilino)-2-(2-ethylphenyl)acetonitrile
CID 62415277
2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile
CID 116501909
3-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 61318903
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
3-chloro-N-(4-methylpentan-2-yl)aniline
CID 43111106
3-chloro-N-(1-methoxy-4-methylpentan-3-yl)aniline
CID 115919191
ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502016
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
3-N-(3-chlorophenyl)butane-1,3-diamine
CID 117027031
1-(3-chloroanilino)butan-1-ol
CID 143119742
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-3-methylpentanenitrile?
The IUPAC name of 2-(3-chloroanilino)-3-methylpentanenitrile (CID 61319933) is 2-(3-chloroanilino)-3-methylpentanenitrile.
What is the SMILES notation for 2-(3-chloroanilino)-3-methylpentanenitrile?
The canonical SMILES for 2-(3-chloroanilino)-3-methylpentanenitrile is CCC(C)C(C#N)Nc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloroanilino)-3-methylpentanenitrile?
The InChIKey is SQUQDSWVRKEZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-3-9(2)12(8-14)15-11-6-4-5-10(13)7-11/h4-7,9,12,15H,3H2,1-2H3.
What are the key properties of 2-(3-chloroanilino)-3-methylpentanenitrile?
2-(3-chloroanilino)-3-methylpentanenitrile has a molecular weight of 222.72 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-3-methylpentanenitrile is sourced from PubChem (CID 61319933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).