2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile

C12H16ClN3O — CID 83030093

IUPAC2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile
SMILESCOCCNCCNc1cccc(Cl)c1C#N
InChIInChI=1S/C12H16ClN3O/c1-17-8-7-15-5-6-16-12-4-2-3-11(13)10(12)9-14/h2-4,15-16H,5-8H2,1H3
InChIKeyXUCGYYHKABYDEJ-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.86
Rot. Bonds7

About 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile

2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile (PubChem CID 83030093) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile
PubChem CID83030093
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile
SMILESCOCCNCCNc1cccc(Cl)c1C#N
InChIInChI=1S/C12H16ClN3O/c1-17-8-7-15-5-6-16-12-4-2-3-11(13)10(12)9-14/h2-4,15-16H,5-8H2,1H3
InChIKeyXUCGYYHKABYDEJ-UHFFFAOYSA-N
XLogP1.86
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
2-chloro-6-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 63870686
2-[2-(2-methoxyethoxy)ethylamino]-6-methylbenzonitrile
CID 114003061
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
3-[2-(2-methoxyethylamino)ethylamino]pyridine-4-carbonitrile
CID 83030587
2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 63871017
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80683009
2-[(2-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 55079654
2-chloro-6-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 60733884
2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325544

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile (CID 83030093) is 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile is COCCNCCNc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile?
The InChIKey is XUCGYYHKABYDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-17-8-7-15-5-6-16-12-4-2-3-11(13)10(12)9-14/h2-4,15-16H,5-8H2,1H3.
What are the key properties of 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile?
2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile has a molecular weight of 253.73 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile is sourced from PubChem (CID 83030093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).