2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile

C16H14Cl2N2O — CID 43104190

IUPAC2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
SMILESCC(Nc1ccc(OCC#N)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O/c1-11(12-2-7-15(17)16(18)10-12)20-13-3-5-14(6-4-13)21-9-8-19/h2-7,10-11,20H,9H2,1H3
InChIKeyLHVKYLKVZPAMRB-UHFFFAOYSA-N
MW321.21 g/mol
LogP5.07
Rot. Bonds5

About 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile

2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile (PubChem CID 43104190) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
PubChem CID43104190
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
SMILESCC(Nc1ccc(OCC#N)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O/c1-11(12-2-7-15(17)16(18)10-12)20-13-3-5-14(6-4-13)21-9-8-19/h2-7,10-11,20H,9H2,1H3
InChIKeyLHVKYLKVZPAMRB-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

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
CID 107705213
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43181580
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956
2-[4-[1-(2,4-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 43758671
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43101196
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
2-[4-[1-(3-methylpyrazin-2-yl)ethylamino]phenoxy]acetonitrile
CID 102613239
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
CID 43784671
N-[4-[1-(3,4-dichlorophenyl)ethylamino]phenyl]acetamide
CID 43109864
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile (CID 43104190) is 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile is CC(Nc1ccc(OCC#N)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile?
The InChIKey is LHVKYLKVZPAMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-11(12-2-7-15(17)16(18)10-12)20-13-3-5-14(6-4-13)21-9-8-19/h2-7,10-11,20H,9H2,1H3.
What are the key properties of 2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile?
2-[4-[1-(3,4-dichlorophenyl)ethylamino]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-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43104190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).