3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile

C15H12Cl2N2 — CID 43106768

IUPAC3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2/c1-10(12-5-6-14(16)15(17)8-12)19-13-4-2-3-11(7-13)9-18/h2-8,10,19H,1H3
InChIKeyAKLGDMHDFTXBQV-UHFFFAOYSA-N
MW291.18 g/mol
LogP5.04
Rot. Bonds3

About 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile

3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile (PubChem CID 43106768) has the molecular formula C15H12Cl2N2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
PubChem CID43106768
Molecular FormulaC15H12Cl2N2
Molecular Weight291.18 g/mol
Exact Mass290.04
IUPAC Name3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2/c1-10(12-5-6-14(16)15(17)8-12)19-13-4-2-3-11(7-13)9-18/h2-8,10,19H,1H3
InChIKeyAKLGDMHDFTXBQV-UHFFFAOYSA-N
XLogP5.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.18
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214258
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
3-chloro-6-[1-(3-cyanophenyl)ethylamino]pyridine-2-carbonitrile
CID 133333173
3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile
CID 126821703
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile (CID 43106768) is 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile is CC(Nc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile?
The InChIKey is AKLGDMHDFTXBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2/c1-10(12-5-6-14(16)15(17)8-12)19-13-4-2-3-11(7-13)9-18/h2-8,10,19H,1H3.
What are the key properties of 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile?
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile has a molecular weight of 291.18 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43106768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).