3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile

C12H15ClN2 — CID 55180669

IUPAC3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
SMILESCC(C)C(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2/c1-8(2)9(3)15-12-5-4-10(7-14)6-11(12)13/h4-6,8-9,15H,1-3H3
InChIKeyXGTSZHNIQWBBAQ-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.67
Rot. Bonds3

About 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile

3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile (PubChem CID 55180669) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
PubChem CID55180669
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
SMILESCC(C)C(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2/c1-8(2)9(3)15-12-5-4-10(7-14)6-11(12)13/h4-6,8-9,15H,1-3H3
InChIKeyXGTSZHNIQWBBAQ-UHFFFAOYSA-N
XLogP3.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.67
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 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile (CID 55180669) is 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile is CC(C)C(C)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile?
The InChIKey is XGTSZHNIQWBBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-8(2)9(3)15-12-5-4-10(7-14)6-11(12)13/h4-6,8-9,15H,1-3H3.
What are the key properties of 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile?
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile has a molecular weight of 222.72 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 55180669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).