5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile

C16H13BrN2O2 — CID 82693282

IUPAC5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1cccc2c1OCCO2
InChIInChI=1S/C16H13BrN2O2/c17-13-4-5-14(12(8-13)9-18)19-10-11-2-1-3-15-16(11)21-7-6-20-15/h1-5,8,19H,6-7,10H2
InChIKeyZIIVZVIYPRYYBK-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.70
Rot. Bonds3

About 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile

5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile (PubChem CID 82693282) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
PubChem CID82693282
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1cccc2c1OCCO2
InChIInChI=1S/C16H13BrN2O2/c17-13-4-5-14(12(8-13)9-18)19-10-11-2-1-3-15-16(11)21-7-6-20-15/h1-5,8,19H,6-7,10H2
InChIKeyZIIVZVIYPRYYBK-UHFFFAOYSA-N
XLogP3.70
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43736621
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile (CID 82693282) is 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile is N#Cc1cc(Br)ccc1NCc1cccc2c1OCCO2.
What is the InChIKey of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile?
The InChIKey is ZIIVZVIYPRYYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-13-4-5-14(12(8-13)9-18)19-10-11-2-1-3-15-16(11)21-7-6-20-15/h1-5,8,19H,6-7,10H2.
What are the key properties of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile?
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile has a molecular weight of 345.20 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 82693282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).