4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine

C16H21Br2NO2 — CID 114780732

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2cc(Br)cc3c2OCC3)CC(CBr)O1
InChIInChI=1S/C16H21Br2NO2/c1-16(2)10-19(9-14(7-17)21-16)8-12-6-13(18)5-11-3-4-20-15(11)12/h5-6,14H,3-4,7-10H2,1-2H3
InChIKeyZQDWCFNITITSPY-UHFFFAOYSA-N
MW419.16 g/mol
LogP3.76
Rot. Bonds3

About 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine

4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine (PubChem CID 114780732) has the molecular formula C16H21Br2NO2 and a molecular weight of 419.16 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
PubChem CID114780732
Molecular FormulaC16H21Br2NO2
Molecular Weight419.16 g/mol
Exact Mass416.99
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2cc(Br)cc3c2OCC3)CC(CBr)O1
InChIInChI=1S/C16H21Br2NO2/c1-16(2)10-19(9-14(7-17)21-16)8-12-6-13(18)5-11-3-4-20-15(11)12/h5-6,14H,3-4,7-10H2,1-2H3
InChIKeyZQDWCFNITITSPY-UHFFFAOYSA-N
XLogP3.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114780762
(3aR,6aS)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660946
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007
(6R)-4-benzyl-6-(bromomethyl)-2,2-dimethylmorpholine
CID 154725513
6-(bromomethyl)-4-[(2,3-difluorophenyl)methyl]-2,2-dimethylmorpholine
CID 114780679
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 120906747
N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 104703022
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
4-bromo-2-methyl-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenol
CID 112553577
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120906008
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 104702435

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine (CID 114780732) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine is CC1(C)CN(Cc2cc(Br)cc3c2OCC3)CC(CBr)O1.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The InChIKey is ZQDWCFNITITSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2/c1-16(2)10-19(9-14(7-17)21-16)8-12-6-13(18)5-11-3-4-20-15(11)12/h5-6,14H,3-4,7-10H2,1-2H3.
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine has a molecular weight of 419.16 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine is sourced from PubChem (CID 114780732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).