1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine

C12H17BrN2O2 — CID 43143955

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CN)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H17BrN2O2/c1-15(2)10(7-14)8-5-9(13)12-11(6-8)16-3-4-17-12/h5-6,10H,3-4,7,14H2,1-2H3
InChIKeyVWVTUSCGHSJRQV-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.78
Rot. Bonds3

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine (PubChem CID 43143955) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine
PubChem CID43143955
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CN)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H17BrN2O2/c1-15(2)10(7-14)8-5-9(13)12-11(6-8)16-3-4-17-12/h5-6,10H,3-4,7,14H2,1-2H3
InChIKeyVWVTUSCGHSJRQV-UHFFFAOYSA-N
XLogP1.78
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine (CID 43143955) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine is CN(C)C(CN)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is VWVTUSCGHSJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-15(2)10(7-14)8-5-9(13)12-11(6-8)16-3-4-17-12/h5-6,10H,3-4,7,14H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 301.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 43143955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).