5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile

C17H15BrN2O — CID 82693170

IUPAC5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Br)cc1C#N)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H15BrN2O/c1-11(12-2-5-17-13(8-12)6-7-21-17)20-16-4-3-15(18)9-14(16)10-19/h2-5,8-9,11,20H,6-7H2,1H3
InChIKeyISSMRKJBTAEUKD-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.43
Rot. Bonds3

About 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile

5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile (PubChem CID 82693170) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
PubChem CID82693170
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Br)cc1C#N)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H15BrN2O/c1-11(12-2-5-17-13(8-12)6-7-21-17)20-16-4-3-15(18)9-14(16)10-19/h2-5,8-9,11,20H,6-7H2,1H3
InChIKeyISSMRKJBTAEUKD-UHFFFAOYSA-N
XLogP4.43
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 107787470
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 43773640
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
CID 107797709
(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 81382292
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
CID 82703205
4-chloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylaniline
CID 43766595
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile
CID 43178626
5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
CID 82693493
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methoxyaniline
CID 43757843

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile (CID 82693170) is 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile is CC(Nc1ccc(Br)cc1C#N)c1ccc2c(c1)CCO2.
What is the InChIKey of 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile?
The InChIKey is ISSMRKJBTAEUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-11(12-2-5-17-13(8-12)6-7-21-17)20-16-4-3-15(18)9-14(16)10-19/h2-5,8-9,11,20H,6-7H2,1H3.
What are the key properties of 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile?
5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile has a molecular weight of 343.22 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 82693170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).