3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine

C16H20BrNO2 — CID 116986445

IUPAC3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine
SMILESNC1CC(c2c3c(c(Br)c4c2OCCC4)OCCC3)C1
InChIInChI=1S/C16H20BrNO2/c17-14-12-4-2-5-19-15(12)13(9-7-10(18)8-9)11-3-1-6-20-16(11)14/h9-10H,1-8,18H2
InChIKeyKQULIDOBUDBYIL-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.30
Rot. Bonds1

About 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine

3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine (PubChem CID 116986445) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine
PubChem CID116986445
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine
SMILESNC1CC(c2c3c(c(Br)c4c2OCCC4)OCCC3)C1
InChIInChI=1S/C16H20BrNO2/c17-14-12-4-2-5-19-15(12)13(9-7-10(18)8-9)11-3-1-6-20-16(11)14/h9-10H,1-8,18H2
InChIKeyKQULIDOBUDBYIL-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine?
The IUPAC name of 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine (CID 116986445) is 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine.
What is the SMILES notation for 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine?
The canonical SMILES for 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine is NC1CC(c2c3c(c(Br)c4c2OCCC4)OCCC3)C1.
What is the InChIKey of 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine?
The InChIKey is KQULIDOBUDBYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-14-12-4-2-5-19-15(12)13(9-7-10(18)8-9)11-3-1-6-20-16(11)14/h9-10H,1-8,18H2.
What are the key properties of 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine?
3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)cyclobutan-1-amine is sourced from PubChem (CID 116986445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).