3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile

C14H17BrN2O2 — CID 104587144

IUPAC3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H17BrN2O2/c1-14(2,8-16)9-17-7-10-5-11(15)13-12(6-10)18-3-4-19-13/h5-6,17H,3-4,7,9H2,1-2H3
InChIKeyDSWVFPRIWNHMDD-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.86
Rot. Bonds4

About 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile

3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile (PubChem CID 104587144) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile
PubChem CID104587144
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H17BrN2O2/c1-14(2,8-16)9-17-7-10-5-11(15)13-12(6-10)18-3-4-19-13/h5-6,17H,3-4,7,9H2,1-2H3
InChIKeyDSWVFPRIWNHMDD-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile with MolForge

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Related Compounds

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460388
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
CID 116643234
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587331
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
CID 60810649
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266922
N-[2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]methanesulfonamide
CID 43326779

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile (CID 104587144) is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is DSWVFPRIWNHMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-14(2,8-16)9-17-7-10-5-11(15)13-12(6-10)18-3-4-19-13/h5-6,17H,3-4,7,9H2,1-2H3.
What are the key properties of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile?
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 325.21 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104587144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).