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

C13H19BrN2O2 — CID 43143869

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H19BrN2O2/c1-16(2)4-3-15-9-10-7-11(14)13-12(8-10)17-5-6-18-13/h7-8,15H,3-6,9H2,1-2H3
InChIKeyXEKNIDZWXZCAAO-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.87
Rot. Bonds5

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

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 43143869) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID43143869
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H19BrN2O2/c1-16(2)4-3-15-9-10-7-11(14)13-12(8-10)17-5-6-18-13/h7-8,15H,3-6,9H2,1-2H3
InChIKeyXEKNIDZWXZCAAO-UHFFFAOYSA-N
XLogP1.87
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine (CID 43143869) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is XEKNIDZWXZCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-16(2)4-3-15-9-10-7-11(14)13-12(8-10)17-5-6-18-13/h7-8,15H,3-6,9H2,1-2H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 315.21 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 43143869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).