4-chloro-2-(pentan-2-ylamino)benzonitrile

C12H15ClN2 — CID 43681604

IUPAC4-chloro-2-(pentan-2-ylamino)benzonitrile
SMILESCCCC(C)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2/c1-3-4-9(2)15-12-7-11(13)6-5-10(12)8-14/h5-7,9,15H,3-4H2,1-2H3
InChIKeyOSGQZGZIDDESSL-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.81
Rot. Bonds4

About 4-chloro-2-(pentan-2-ylamino)benzonitrile

4-chloro-2-(pentan-2-ylamino)benzonitrile (PubChem CID 43681604) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 4-chloro-2-(pentan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(pentan-2-ylamino)benzonitrile
PubChem CID43681604
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name4-chloro-2-(pentan-2-ylamino)benzonitrile
SMILESCCCC(C)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2/c1-3-4-9(2)15-12-7-11(13)6-5-10(12)8-14/h5-7,9,15H,3-4H2,1-2H3
InChIKeyOSGQZGZIDDESSL-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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 4-chloro-2-(pentan-2-ylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(pentan-2-ylamino)benzonitrile (CID 43681604) is 4-chloro-2-(pentan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(pentan-2-ylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(pentan-2-ylamino)benzonitrile is CCCC(C)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(pentan-2-ylamino)benzonitrile?
The InChIKey is OSGQZGZIDDESSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-3-4-9(2)15-12-7-11(13)6-5-10(12)8-14/h5-7,9,15H,3-4H2,1-2H3.
What are the key properties of 4-chloro-2-(pentan-2-ylamino)benzonitrile?
4-chloro-2-(pentan-2-ylamino)benzonitrile has a molecular weight of 222.72 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(pentan-2-ylamino)benzonitrile is sourced from PubChem (CID 43681604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).