4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile

C17H16Br2N2 — CID 60781809

IUPAC4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile
SMILESCC(NC(C)c1ccc(Br)cc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C17H16Br2N2/c1-11(14-5-3-13(10-20)4-6-14)21-12(2)16-8-7-15(18)9-17(16)19/h3-9,11-12,21H,1-2H3
InChIKeyBGWZRHDWIDBMJT-UHFFFAOYSA-N
MW408.14 g/mol
LogP5.50
Rot. Bonds4

About 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile

4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile (PubChem CID 60781809) has the molecular formula C17H16Br2N2 and a molecular weight of 408.14 g/mol. Its IUPAC name is 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile
PubChem CID60781809
Molecular FormulaC17H16Br2N2
Molecular Weight408.14 g/mol
Exact Mass405.97
IUPAC Name4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile
SMILESCC(NC(C)c1ccc(Br)cc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C17H16Br2N2/c1-11(14-5-3-13(10-20)4-6-14)21-12(2)16-8-7-15(18)9-17(16)19/h3-9,11-12,21H,1-2H3
InChIKeyBGWZRHDWIDBMJT-UHFFFAOYSA-N
XLogP5.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.14
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81373534
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[1-[1-(2-chlorophenyl)ethylamino]ethyl]benzonitrile
CID 43202684
N-[1-(2,4-dibromophenyl)ethyl]-5-methylhexan-2-amine
CID 60781473
1-(2,4-dibromophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]ethanamine
CID 81375703
N-[1-(2,4-dibromophenyl)ethyl]-1-(2,4-dimethylphenyl)ethanamine
CID 63449322
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
N-[1-(2,4-dibromophenyl)ethyl]butan-2-amine
CID 60781142
(1S)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 82963738
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile (CID 60781809) is 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile is CC(NC(C)c1ccc(Br)cc1Br)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile?
The InChIKey is BGWZRHDWIDBMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2/c1-11(14-5-3-13(10-20)4-6-14)21-12(2)16-8-7-15(18)9-17(16)19/h3-9,11-12,21H,1-2H3.
What are the key properties of 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile?
4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile has a molecular weight of 408.14 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 60781809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).