3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile

C17H17ClN2O — CID 60943016

IUPAC3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
SMILESCCOc1ccc(NC(C)c2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C17H17ClN2O/c1-3-21-17-8-7-15(10-16(17)18)20-12(2)14-6-4-5-13(9-14)11-19/h4-10,12,20H,3H2,1-2H3
InChIKeyPHBKGPJOIHUQOD-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.78
Rot. Bonds5

About 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile

3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile (PubChem CID 60943016) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
PubChem CID60943016
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
SMILESCCOc1ccc(NC(C)c2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C17H17ClN2O/c1-3-21-17-8-7-15(10-16(17)18)20-12(2)14-6-4-5-13(9-14)11-19/h4-10,12,20H,3H2,1-2H3
InChIKeyPHBKGPJOIHUQOD-UHFFFAOYSA-N
XLogP4.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile
CID 78883006
3-chloro-4-ethoxy-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 60943275
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
3-chloro-4-ethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 54863996
3-chloro-N-(1-phenylethyl)-4-propoxyaniline
CID 63451288
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
3-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43782624
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917788
3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
CID 62534724

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile (CID 60943016) is 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile is CCOc1ccc(NC(C)c2cccc(C#N)c2)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile?
The InChIKey is PHBKGPJOIHUQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-3-21-17-8-7-15(10-16(17)18)20-12(2)14-6-4-5-13(9-14)11-19/h4-10,12,20H,3H2,1-2H3.
What are the key properties of 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile?
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile is sourced from PubChem (CID 60943016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).