4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile

C15H12Br2N2 — CID 114901598

IUPAC4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)c1ccc(Br)cc1
InChIInChI=1S/C15H12Br2N2/c1-10(11-2-5-13(16)6-3-11)19-15-8-14(17)7-4-12(15)9-18/h2-8,10,19H,1H3
InChIKeyXSKASGUCWCIAAQ-UHFFFAOYSA-N
MW380.08 g/mol
LogP5.26
Rot. Bonds3

About 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile

4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile (PubChem CID 114901598) has the molecular formula C15H12Br2N2 and a molecular weight of 380.08 g/mol. Its IUPAC name is 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
PubChem CID114901598
Molecular FormulaC15H12Br2N2
Molecular Weight380.08 g/mol
Exact Mass377.94
IUPAC Name4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)c1ccc(Br)cc1
InChIInChI=1S/C15H12Br2N2/c1-10(11-2-5-13(16)6-3-11)19-15-8-14(17)7-4-12(15)9-18/h2-8,10,19H,1H3
InChIKeyXSKASGUCWCIAAQ-UHFFFAOYSA-N
XLogP5.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
CID 107797709
4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile
CID 107797478
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
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4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 114901600
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
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2,4-dibromo-N-[1-(4-bromophenyl)ethyl]aniline
CID 43683094

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile (CID 114901598) is 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile is CC(Nc1cc(Br)ccc1C#N)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile?
The InChIKey is XSKASGUCWCIAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2/c1-10(11-2-5-13(16)6-3-11)19-15-8-14(17)7-4-12(15)9-18/h2-8,10,19H,1H3.
What are the key properties of 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile?
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile has a molecular weight of 380.08 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 114901598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).