3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile

C15H12BrClN2 — CID 102815733

IUPAC3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Br)cc(C#N)c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12BrClN2/c1-10(12-2-4-14(17)5-3-12)19-15-7-11(9-18)6-13(16)8-15/h2-8,10,19H,1H3
InChIKeySHMJKWDOTXJIAZ-UHFFFAOYSA-N
MW335.63 g/mol
LogP5.15
Rot. Bonds3

About 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile

3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile (PubChem CID 102815733) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile
PubChem CID102815733
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Br)cc(C#N)c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12BrClN2/c1-10(12-2-4-14(17)5-3-12)19-15-7-11(9-18)6-13(16)8-15/h2-8,10,19H,1H3
InChIKeySHMJKWDOTXJIAZ-UHFFFAOYSA-N
XLogP5.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
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5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
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4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
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4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
2-[1-(4-chlorophenyl)ethylamino]pyridine-4-carbonitrile
CID 55021440
4-[1-(4-cyanoanilino)ethyl]benzonitrile
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4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
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3-bromo-5-(5-chloro-2-methylanilino)benzonitrile
CID 102815186
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
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3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
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CID 43106541

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile (CID 102815733) is 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile is CC(Nc1cc(Br)cc(C#N)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile?
The InChIKey is SHMJKWDOTXJIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-10(12-2-4-14(17)5-3-12)19-15-7-11(9-18)6-13(16)8-15/h2-8,10,19H,1H3.
What are the key properties of 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile?
3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile has a molecular weight of 335.63 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 102815733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).