6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine

C16H22BrNO3 — CID 58424241

IUPAC6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine
SMILESCCOCC1(N)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C16H22BrNO3/c1-2-19-11-16(18)9-15(6-3-7-20-10-15)21-14-5-4-12(17)8-13(14)16/h4-5,8H,2-3,6-7,9-11,18H2,1H3
InChIKeyMTZJWSSEVYTEHK-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.97
Rot. Bonds3

About 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine

6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine (PubChem CID 58424241) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine.

Molecular Properties

Compound Name6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine
PubChem CID58424241
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine
SMILESCCOCC1(N)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C16H22BrNO3/c1-2-19-11-16(18)9-15(6-3-7-20-10-15)21-14-5-4-12(17)8-13(14)16/h4-5,8H,2-3,6-7,9-11,18H2,1H3
InChIKeyMTZJWSSEVYTEHK-UHFFFAOYSA-N
XLogP2.97
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine?
The IUPAC name of 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine (CID 58424241) is 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine.
What is the SMILES notation for 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine?
The canonical SMILES for 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine is CCOCC1(N)CC2(CCCOC2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine?
The InChIKey is MTZJWSSEVYTEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-2-19-11-16(18)9-15(6-3-7-20-10-15)21-14-5-4-12(17)8-13(14)16/h4-5,8H,2-3,6-7,9-11,18H2,1H3.
What are the key properties of 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine?
6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine has a molecular weight of 356.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine is sourced from PubChem (CID 58424241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).