4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine

C16H21BrN2O4 — CID 1091251

IUPAC4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine
SMILESBrc1cc2c(cc1C(N1CCOCC1)N1CCOCC1)OCO2
InChIInChI=1S/C16H21BrN2O4/c17-13-10-15-14(22-11-23-15)9-12(13)16(18-1-5-20-6-2-18)19-3-7-21-8-4-19/h9-10,16H,1-8,11H2
InChIKeyJHUKRWKCPOMQKI-UHFFFAOYSA-N
MW385.26 g/mol
LogP1.84
Rot. Bonds3

About 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine

4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine (PubChem CID 1091251) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine.

Molecular Properties

Compound Name4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine
PubChem CID1091251
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Name4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine
SMILESBrc1cc2c(cc1C(N1CCOCC1)N1CCOCC1)OCO2
InChIInChI=1S/C16H21BrN2O4/c17-13-10-15-14(22-11-23-15)9-12(13)16(18-1-5-20-6-2-18)19-3-7-21-8-4-19/h9-10,16H,1-8,11H2
InChIKeyJHUKRWKCPOMQKI-UHFFFAOYSA-N
XLogP1.84
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine?
The IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine (CID 1091251) is 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine.
What is the SMILES notation for 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine?
The canonical SMILES for 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine is Brc1cc2c(cc1C(N1CCOCC1)N1CCOCC1)OCO2.
What is the InChIKey of 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine?
The InChIKey is JHUKRWKCPOMQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c17-13-10-15-14(22-11-23-15)9-12(13)16(18-1-5-20-6-2-18)19-3-7-21-8-4-19/h9-10,16H,1-8,11H2.
What are the key properties of 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine?
4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine has a molecular weight of 385.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3-benzodioxol-5-yl)-morpholin-4-ylmethyl]morpholine is sourced from PubChem (CID 1091251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).