4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]

C21H24BrNO2 — CID 25139902

IUPAC4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]
SMILESCC1(C)CC2(CN(Cc3ccccc3)CCO2)c2cc(Br)ccc2O1
InChIInChI=1S/C21H24BrNO2/c1-20(2)14-21(18-12-17(22)8-9-19(18)25-20)15-23(10-11-24-21)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3
InChIKeyUDQTWLZXSSQPTB-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.74
Rot. Bonds2

About 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]

4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] (PubChem CID 25139902) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine].

Molecular Properties

Compound Name4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]
PubChem CID25139902
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]
SMILESCC1(C)CC2(CN(Cc3ccccc3)CCO2)c2cc(Br)ccc2O1
InChIInChI=1S/C21H24BrNO2/c1-20(2)14-21(18-12-17(22)8-9-19(18)25-20)15-23(10-11-24-21)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3
InChIKeyUDQTWLZXSSQPTB-UHFFFAOYSA-N
XLogP4.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]?
The IUPAC name of 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] (CID 25139902) is 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine].
What is the SMILES notation for 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]?
The canonical SMILES for 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] is CC1(C)CC2(CN(Cc3ccccc3)CCO2)c2cc(Br)ccc2O1.
What is the InChIKey of 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]?
The InChIKey is UDQTWLZXSSQPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-20(2)14-21(18-12-17(22)8-9-19(18)25-20)15-23(10-11-24-21)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3.
What are the key properties of 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]?
4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] has a molecular weight of 402.33 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-benzyl-6-bromo-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] is sourced from PubChem (CID 25139902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).