4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile

C13H15ClN2O — CID 113258178

IUPAC4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
SMILESC=C(C)COCCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O/c1-10(2)9-17-6-5-16-13-7-12(14)4-3-11(13)8-15/h3-4,7,16H,1,5-6,9H2,2H3
InChIKeySCGMLCCOBSJCEI-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.22
Rot. Bonds6

About 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile

4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile (PubChem CID 113258178) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
PubChem CID113258178
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
SMILESC=C(C)COCCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O/c1-10(2)9-17-6-5-16-13-7-12(14)4-3-11(13)8-15/h3-4,7,16H,1,5-6,9H2,2H3
InChIKeySCGMLCCOBSJCEI-UHFFFAOYSA-N
XLogP3.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
CID 114465194
3-[2-(2-methylprop-2-enoxy)ethylamino]pyridine-4-carbonitrile
CID 115883851
2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 115698517
4-chloro-2-(2-methylidenebutylamino)benzonitrile
CID 66044755
2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 114465249
2-chloro-6-[2-(2-methylprop-2-enoxy)ethylamino]pyridine-4-carbonitrile
CID 106196869
4-chloro-2-(decylamino)benzonitrile
CID 64919418
5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 62494859
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
CID 63083474
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile (CID 113258178) is 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile is C=C(C)COCCNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile?
The InChIKey is SCGMLCCOBSJCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10(2)9-17-6-5-16-13-7-12(14)4-3-11(13)8-15/h3-4,7,16H,1,5-6,9H2,2H3.
What are the key properties of 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile?
4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile is sourced from PubChem (CID 113258178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).