5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile

C12H15ClN2O2 — CID 62494859

IUPAC5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
SMILESCOCCOCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2O2/c1-16-6-7-17-5-4-15-12-3-2-11(13)8-10(12)9-14/h2-3,8,15H,4-7H2,1H3
InChIKeyXNPUQPJFMZTKHF-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.29
Rot. Bonds7

About 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile

5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile (PubChem CID 62494859) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
PubChem CID62494859
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
SMILESCOCCOCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2O2/c1-16-6-7-17-5-4-15-12-3-2-11(13)8-10(12)9-14/h2-3,8,15H,4-7H2,1H3
InChIKeyXNPUQPJFMZTKHF-UHFFFAOYSA-N
XLogP2.29
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561306
2-(4-chloro-2-cyanoanilino)ethyl carbamate
CID 83209624
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
2-(2-methoxyethylamino)-5-(4-methylphenyl)benzonitrile
CID 125454931
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
5-chloro-2-(3-cyclopentyloxypropylamino)benzonitrile
CID 133286015
N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
CID 133282125
4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 113258178
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile (CID 62494859) is 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile is COCCOCCNc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile?
The InChIKey is XNPUQPJFMZTKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-16-6-7-17-5-4-15-12-3-2-11(13)8-10(12)9-14/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile?
5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile has a molecular weight of 254.72 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile is sourced from PubChem (CID 62494859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).