4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile

C17H18N2O2 — CID 43192810

IUPAC4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
SMILESCOc1cc(NC(C)c2ccc(C#N)cc2)cc(OC)c1
InChIInChI=1S/C17H18N2O2/c1-12(14-6-4-13(11-18)5-7-14)19-15-8-16(20-2)10-17(9-15)21-3/h4-10,12,19H,1-3H3
InChIKeyRETZJLIEWYPIHM-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.75
Rot. Bonds5

About 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile

4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile (PubChem CID 43192810) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
PubChem CID43192810
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
SMILESCOc1cc(NC(C)c2ccc(C#N)cc2)cc(OC)c1
InChIInChI=1S/C17H18N2O2/c1-12(14-6-4-13(11-18)5-7-14)19-15-8-16(20-2)10-17(9-15)21-3/h4-10,12,19H,1-3H3
InChIKeyRETZJLIEWYPIHM-UHFFFAOYSA-N
XLogP3.75
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
CID 81300170
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
N-[1-(4-ethylphenyl)ethyl]-3,5-dimethoxyaniline
CID 43106299
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
CID 43540037
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile
CID 78883006
4-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43690575
3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile
CID 102815733

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile (CID 43192810) is 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile is COc1cc(NC(C)c2ccc(C#N)cc2)cc(OC)c1.
What is the InChIKey of 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile?
The InChIKey is RETZJLIEWYPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12(14-6-4-13(11-18)5-7-14)19-15-8-16(20-2)10-17(9-15)21-3/h4-10,12,19H,1-3H3.
What are the key properties of 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile?
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile is sourced from PubChem (CID 43192810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).