4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile

C18H19ClN2O — CID 78883006

IUPAC4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile
SMILESCC(C)Oc1ccc(NC(C)c2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C18H19ClN2O/c1-12(2)22-18-9-8-16(10-17(18)19)21-13(3)15-6-4-14(11-20)5-7-15/h4-10,12-13,21H,1-3H3
InChIKeyGMOOKIVWFKLSNN-UHFFFAOYSA-N
MW314.82 g/mol
LogP5.17
Rot. Bonds5

About 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile

4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile (PubChem CID 78883006) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile
PubChem CID78883006
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile
SMILESCC(C)Oc1ccc(NC(C)c2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C18H19ClN2O/c1-12(2)22-18-9-8-16(10-17(18)19)21-13(3)15-6-4-14(11-20)5-7-15/h4-10,12-13,21H,1-3H3
InChIKeyGMOOKIVWFKLSNN-UHFFFAOYSA-N
XLogP5.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.82
LogP ≤ 55.17
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

4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
3-chloro-4-propan-2-yloxy-N-(1-thiophen-2-ylethyl)aniline
CID 43727172
3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
CID 43727180
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline
CID 43727176
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline
CID 43727182
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile (CID 78883006) is 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile is CC(C)Oc1ccc(NC(C)c2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile?
The InChIKey is GMOOKIVWFKLSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-12(2)22-18-9-8-16(10-17(18)19)21-13(3)15-6-4-14(11-20)5-7-15/h4-10,12-13,21H,1-3H3.
What are the key properties of 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile?
4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile has a molecular weight of 314.82 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile is sourced from PubChem (CID 78883006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).