4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile

C13H17ClN2O — CID 114942440

IUPAC4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
SMILESCCOC(C)(C)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H17ClN2O/c1-4-17-13(2,3)9-16-12-7-11(14)6-5-10(12)8-15/h5-7,16H,4,9H2,1-3H3
InChIKeyVLYNIHFFZPSGJX-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.44
Rot. Bonds5

About 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile

4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile (PubChem CID 114942440) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
PubChem CID114942440
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
SMILESCCOC(C)(C)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H17ClN2O/c1-4-17-13(2,3)9-16-12-7-11(14)6-5-10(12)8-15/h5-7,16H,4,9H2,1-3H3
InChIKeyVLYNIHFFZPSGJX-UHFFFAOYSA-N
XLogP3.44
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66170546
4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 103896033
3-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbonitrile
CID 114942452
4-chloro-2-(decylamino)benzonitrile
CID 64919418
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 114942543
4-chloro-2-(2-methylidenebutylamino)benzonitrile
CID 66044755
4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
CID 63083474
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
CID 63510980
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 64918343

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile (CID 114942440) is 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile is CCOC(C)(C)CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile?
The InChIKey is VLYNIHFFZPSGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-4-17-13(2,3)9-16-12-7-11(14)6-5-10(12)8-15/h5-7,16H,4,9H2,1-3H3.
What are the key properties of 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile?
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile has a molecular weight of 252.74 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile is sourced from PubChem (CID 114942440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).