2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile

C14H17BrN2O2 — CID 43144025

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H17BrN2O2/c1-2-4-17-12(9-16)10-7-11(15)14-13(8-10)18-5-3-6-19-14/h7-8,12,17H,2-6H2,1H3
InChIKeyLGUSMBUPXDDUKI-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.17
Rot. Bonds4

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile (PubChem CID 43144025) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
PubChem CID43144025
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H17BrN2O2/c1-2-4-17-12(9-16)10-7-11(15)14-13(8-10)18-5-3-6-19-14/h7-8,12,17H,2-6H2,1H3
InChIKeyLGUSMBUPXDDUKI-UHFFFAOYSA-N
XLogP3.17
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62355085
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(butan-2-ylamino)acetonitrile
CID 54908138
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 61004926
2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
CID 66189379
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
CID 65382339
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(butan-2-ylamino)acetamide
CID 61024000

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile (CID 43144025) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile is CCCNC(C#N)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile?
The InChIKey is LGUSMBUPXDDUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-2-4-17-12(9-16)10-7-11(15)14-13(8-10)18-5-3-6-19-14/h7-8,12,17H,2-6H2,1H3.
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile has a molecular weight of 325.21 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile is sourced from PubChem (CID 43144025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).