3-[1-(2-methoxyethylamino)ethyl]benzonitrile

C12H16N2O — CID 43756311

IUPAC3-[1-(2-methoxyethylamino)ethyl]benzonitrile
SMILESCOCCNC(C)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O/c1-10(14-6-7-15-2)12-5-3-4-11(8-12)9-13/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyAWEHELNKLRWOJP-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.86
Rot. Bonds5

About 3-[1-(2-methoxyethylamino)ethyl]benzonitrile

3-[1-(2-methoxyethylamino)ethyl]benzonitrile (PubChem CID 43756311) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[1-(2-methoxyethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2-methoxyethylamino)ethyl]benzonitrile
PubChem CID43756311
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[1-(2-methoxyethylamino)ethyl]benzonitrile
SMILESCOCCNC(C)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O/c1-10(14-6-7-15-2)12-5-3-4-11(8-12)9-13/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyAWEHELNKLRWOJP-UHFFFAOYSA-N
XLogP1.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile
CID 107094098
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116828
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzonitrile
CID 43773848

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethylamino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(2-methoxyethylamino)ethyl]benzonitrile (CID 43756311) is 3-[1-(2-methoxyethylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2-methoxyethylamino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(2-methoxyethylamino)ethyl]benzonitrile is COCCNC(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(2-methoxyethylamino)ethyl]benzonitrile?
The InChIKey is AWEHELNKLRWOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(14-6-7-15-2)12-5-3-4-11(8-12)9-13/h3-5,8,10,14H,6-7H2,1-2H3.
What are the key properties of 3-[1-(2-methoxyethylamino)ethyl]benzonitrile?
3-[1-(2-methoxyethylamino)ethyl]benzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethylamino)ethyl]benzonitrile is sourced from PubChem (CID 43756311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).