2-(3-chloroanilino)-2,5-dimethylhexanenitrile

C14H19ClN2 — CID 54887205

IUPAC2-(3-chloroanilino)-2,5-dimethylhexanenitrile
SMILESCC(C)CCC(C)(C#N)Nc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2/c1-11(2)7-8-14(3,10-16)17-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8H2,1-3H3
InChIKeyUKSDKQQAHASWJB-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.47
Rot. Bonds5

About 2-(3-chloroanilino)-2,5-dimethylhexanenitrile

2-(3-chloroanilino)-2,5-dimethylhexanenitrile (PubChem CID 54887205) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 2-(3-chloroanilino)-2,5-dimethylhexanenitrile.

Molecular Properties

Compound Name2-(3-chloroanilino)-2,5-dimethylhexanenitrile
PubChem CID54887205
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name2-(3-chloroanilino)-2,5-dimethylhexanenitrile
SMILESCC(C)CCC(C)(C#N)Nc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2/c1-11(2)7-8-14(3,10-16)17-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8H2,1-3H3
InChIKeyUKSDKQQAHASWJB-UHFFFAOYSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63951845
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2-(3-chloroanilino)-2,4-dimethylpentanamide
CID 54892158
2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile
CID 60987654
3-N-(3-chlorophenyl)butane-1,3-diamine
CID 117027031
3-(3-chlorophenyl)-2-hydrazinyl-2-methylpropanenitrile
CID 82126720
2-(3-bromoanilino)-3-hydroxy-2-methylpropanenitrile
CID 130509135
(2R)-1-(3-chloroanilino)propan-2-ol
CID 39237835
2-(3-chloroanilino)-3-methylpentanenitrile
CID 61319933
3-chloro-N-(2-methylpentyl)aniline
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2-(3-fluoroanilino)-3-methoxy-2-methylpropanenitrile
CID 62535308

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-2,5-dimethylhexanenitrile?
The IUPAC name of 2-(3-chloroanilino)-2,5-dimethylhexanenitrile (CID 54887205) is 2-(3-chloroanilino)-2,5-dimethylhexanenitrile.
What is the SMILES notation for 2-(3-chloroanilino)-2,5-dimethylhexanenitrile?
The canonical SMILES for 2-(3-chloroanilino)-2,5-dimethylhexanenitrile is CC(C)CCC(C)(C#N)Nc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloroanilino)-2,5-dimethylhexanenitrile?
The InChIKey is UKSDKQQAHASWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c1-11(2)7-8-14(3,10-16)17-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8H2,1-3H3.
What are the key properties of 2-(3-chloroanilino)-2,5-dimethylhexanenitrile?
2-(3-chloroanilino)-2,5-dimethylhexanenitrile has a molecular weight of 250.77 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-2,5-dimethylhexanenitrile is sourced from PubChem (CID 54887205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).