2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile

C16H14Cl2N2O — CID 65468956

IUPAC2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
SMILESCC(Nc1c(Cl)cccc1Cl)c1ccc(OCC#N)cc1
InChIInChI=1S/C16H14Cl2N2O/c1-11(20-16-14(17)3-2-4-15(16)18)12-5-7-13(8-6-12)21-10-9-19/h2-8,11,20H,10H2,1H3
InChIKeyNLAAMKMJVHJVSY-UHFFFAOYSA-N
MW321.21 g/mol
LogP5.07
Rot. Bonds5

About 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile

2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile (PubChem CID 65468956) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
PubChem CID65468956
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
SMILESCC(Nc1c(Cl)cccc1Cl)c1ccc(OCC#N)cc1
InChIInChI=1S/C16H14Cl2N2O/c1-11(20-16-14(17)3-2-4-15(16)18)12-5-7-13(8-6-12)21-10-9-19/h2-8,11,20H,10H2,1H3
InChIKeyNLAAMKMJVHJVSY-UHFFFAOYSA-N
XLogP5.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(2,4-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 43758671
2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43104190
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43181580
2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
CID 43784671
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
2,6-dichloro-N-[1-(4-methylphenyl)ethyl]aniline
CID 65467192
2,6-dichloro-N-(1-phenylethyl)aniline
CID 65467797
2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
CID 107705213
2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
CID 103922081
2,6-dichloro-N-[1-(4-ethoxyphenyl)ethyl]-4-fluoroaniline
CID 83078344

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile (CID 65468956) is 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile is CC(Nc1c(Cl)cccc1Cl)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile?
The InChIKey is NLAAMKMJVHJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-11(20-16-14(17)3-2-4-15(16)18)12-5-7-13(8-6-12)21-10-9-19/h2-8,11,20H,10H2,1H3.
What are the key properties of 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile has a molecular weight of 321.21 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 65468956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).