3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C16H22BrClN2O2 — CID 119927627

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESBrc1cc2c(cc1CN1CCC3CCC(C1)N3)OCCO2.Cl
InChIInChI=1S/C16H21BrN2O2.ClH/c17-14-8-16-15(20-5-6-21-16)7-11(14)9-19-4-3-12-1-2-13(10-19)18-12;/h7-8,12-13,18H,1-6,9-10H2;1H
InChIKeyDKTAFDUCZBNRNO-UHFFFAOYSA-N
MW389.72 g/mol
LogP2.97
Rot. Bonds2

About 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119927627) has the molecular formula C16H22BrClN2O2 and a molecular weight of 389.72 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119927627
Molecular FormulaC16H22BrClN2O2
Molecular Weight389.72 g/mol
Exact Mass388.06
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESBrc1cc2c(cc1CN1CCC3CCC(C1)N3)OCCO2.Cl
InChIInChI=1S/C16H21BrN2O2.ClH/c17-14-8-16-15(20-5-6-21-16)7-11(14)9-19-4-3-12-1-2-13(10-19)18-12;/h7-8,12-13,18H,1-6,9-10H2;1H
InChIKeyDKTAFDUCZBNRNO-UHFFFAOYSA-N
XLogP2.97
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927353
3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927360
3-[(2-bromo-5-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927578
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114681498
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120842093
3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927432
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
CID 115313739
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
3-(naphthalen-1-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81495523
3-[(2-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927319

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119927627) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Brc1cc2c(cc1CN1CCC3CCC(C1)N3)OCCO2.Cl.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is DKTAFDUCZBNRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2.ClH/c17-14-8-16-15(20-5-6-21-16)7-11(14)9-19-4-3-12-1-2-13(10-19)18-12;/h7-8,12-13,18H,1-6,9-10H2;1H.
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 389.72 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119927627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).