3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile

C16H15ClN2 — CID 106899839

IUPAC3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
SMILESCCc1ccc(CNc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C16H15ClN2/c1-2-12-3-5-13(6-4-12)11-19-16-8-7-14(10-18)9-15(16)17/h3-9,19H,2,11H2,1H3
InChIKeyQPRJEBZNJGQLIC-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.39
Rot. Bonds4

About 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile

3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile (PubChem CID 106899839) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
PubChem CID106899839
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
SMILESCCc1ccc(CNc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C16H15ClN2/c1-2-12-3-5-13(6-4-12)11-19-16-8-7-14(10-18)9-15(16)17/h3-9,19H,2,11H2,1H3
InChIKeyQPRJEBZNJGQLIC-UHFFFAOYSA-N
XLogP4.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
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3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile
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3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
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3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
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4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107808922
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
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5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile (CID 106899839) is 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile is CCc1ccc(CNc2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile?
The InChIKey is QPRJEBZNJGQLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-2-12-3-5-13(6-4-12)11-19-16-8-7-14(10-18)9-15(16)17/h3-9,19H,2,11H2,1H3.
What are the key properties of 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile?
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile has a molecular weight of 270.76 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 106899839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).