3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile

C17H17BrN2O — CID 43722768

IUPAC3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile
SMILESCCOc1ccccc1C(C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C17H17BrN2O/c1-3-21-17-7-5-4-6-14(17)12(2)20-16-9-8-13(11-19)10-15(16)18/h4-10,12,20H,3H2,1-2H3
InChIKeyBIZXCGIBFXJHEZ-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.89
Rot. Bonds5

About 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile

3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile (PubChem CID 43722768) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile
PubChem CID43722768
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile
SMILESCCOc1ccccc1C(C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C17H17BrN2O/c1-3-21-17-7-5-4-6-14(17)12(2)20-16-9-8-13(11-19)10-15(16)18/h4-10,12,20H,3H2,1-2H3
InChIKeyBIZXCGIBFXJHEZ-UHFFFAOYSA-N
XLogP4.89
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(2-ethoxyphenyl)ethyl]-4-fluoroaniline
CID 43119365
2-bromo-4-chloro-N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 81262643
4-bromo-N-[1-(2-ethoxyphenyl)ethyl]-2-methylaniline
CID 43100277
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
CID 43722767
2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 107596896
5-bromo-N-[1-(2-ethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555338
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845
3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
CID 114168086
3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
CID 43722799

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile (CID 43722768) is 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile is CCOc1ccccc1C(C)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile?
The InChIKey is BIZXCGIBFXJHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-3-21-17-7-5-4-6-14(17)12(2)20-16-9-8-13(11-19)10-15(16)18/h4-10,12,20H,3H2,1-2H3.
What are the key properties of 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile?
3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43722768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).