4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile

C12H15ClN2O — CID 63082601

IUPAC4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile
SMILESCCOCC(C)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2O/c1-3-16-8-9(2)15-12-6-11(13)5-4-10(12)7-14/h4-6,9,15H,3,8H2,1-2H3
InChIKeyOETSFHOSIOXWAB-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.05
Rot. Bonds5

About 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile

4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile (PubChem CID 63082601) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile
PubChem CID63082601
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile
SMILESCCOCC(C)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2O/c1-3-16-8-9(2)15-12-6-11(13)5-4-10(12)7-14/h4-6,9,15H,3,8H2,1-2H3
InChIKeyOETSFHOSIOXWAB-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile (CID 63082601) is 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile is CCOCC(C)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile?
The InChIKey is OETSFHOSIOXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-16-8-9(2)15-12-6-11(13)5-4-10(12)7-14/h4-6,9,15H,3,8H2,1-2H3.
What are the key properties of 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile?
4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile has a molecular weight of 238.72 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile is sourced from PubChem (CID 63082601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).