N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride

C15H24BrClN2O2 — CID 119928952

IUPACN'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
SMILESCN(Cc1cc2c(cc1Br)OCCO2)CC(C)(C)CN.Cl
InChIInChI=1S/C15H23BrN2O2.ClH/c1-15(2,9-17)10-18(3)8-11-6-13-14(7-12(11)16)20-5-4-19-13;/h6-7H,4-5,8-10,17H2,1-3H3;1H
InChIKeyQQAZDHUPBBAEBE-UHFFFAOYSA-N
MW379.73 g/mol
LogP3.06
Rot. Bonds5

About N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride

N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride (PubChem CID 119928952) has the molecular formula C15H24BrClN2O2 and a molecular weight of 379.73 g/mol. Its IUPAC name is N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
PubChem CID119928952
Molecular FormulaC15H24BrClN2O2
Molecular Weight379.73 g/mol
Exact Mass378.07
IUPAC NameN'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
SMILESCN(Cc1cc2c(cc1Br)OCCO2)CC(C)(C)CN.Cl
InChIInChI=1S/C15H23BrN2O2.ClH/c1-15(2,9-17)10-18(3)8-11-6-13-14(7-12(11)16)20-5-4-19-13;/h6-7H,4-5,8-10,17H2,1-3H3;1H
InChIKeyQQAZDHUPBBAEBE-UHFFFAOYSA-N
XLogP3.06
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride (CID 119928952) is N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride is CN(Cc1cc2c(cc1Br)OCCO2)CC(C)(C)CN.Cl.
What is the InChIKey of N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is QQAZDHUPBBAEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2.ClH/c1-15(2,9-17)10-18(3)8-11-6-13-14(7-12(11)16)20-5-4-19-13;/h6-7H,4-5,8-10,17H2,1-3H3;1H.
What are the key properties of N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 379.73 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 119928952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).