2-chloro-4-(2,4-dimethylpentylamino)benzonitrile

C14H19ClN2 — CID 114200100

IUPAC2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
SMILESCC(C)CC(C)CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H19ClN2/c1-10(2)6-11(3)9-17-13-5-4-12(8-16)14(15)7-13/h4-5,7,10-11,17H,6,9H2,1-3H3
InChIKeyAZXAKNIPOAEUAB-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.31
Rot. Bonds5

About 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile

2-chloro-4-(2,4-dimethylpentylamino)benzonitrile (PubChem CID 114200100) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
PubChem CID114200100
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
SMILESCC(C)CC(C)CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H19ClN2/c1-10(2)6-11(3)9-17-13-5-4-12(8-16)14(15)7-13/h4-5,7,10-11,17H,6,9H2,1-3H3
InChIKeyAZXAKNIPOAEUAB-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile (CID 114200100) is 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile is CC(C)CC(C)CNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile?
The InChIKey is AZXAKNIPOAEUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c1-10(2)6-11(3)9-17-13-5-4-12(8-16)14(15)7-13/h4-5,7,10-11,17H,6,9H2,1-3H3.
What are the key properties of 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile?
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile has a molecular weight of 250.77 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-dimethylpentylamino)benzonitrile is sourced from PubChem (CID 114200100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).