3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine

C16H22BrNO2 — CID 104708728

IUPAC3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine
SMILESCOc1ccc(OC2CC(N)C23CCCCC3)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-19-11-5-6-13(12(17)9-11)20-15-10-14(18)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10,18H2,1H3
InChIKeyRRCVJBUIXUKXFQ-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.89
Rot. Bonds3

About 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine

3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine (PubChem CID 104708728) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine
PubChem CID104708728
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine
SMILESCOc1ccc(OC2CC(N)C23CCCCC3)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-19-11-5-6-13(12(17)9-11)20-15-10-14(18)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10,18H2,1H3
InChIKeyRRCVJBUIXUKXFQ-UHFFFAOYSA-N
XLogP3.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine?
The IUPAC name of 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine (CID 104708728) is 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine?
The canonical SMILES for 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine is COc1ccc(OC2CC(N)C23CCCCC3)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine?
The InChIKey is RRCVJBUIXUKXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-19-11-5-6-13(12(17)9-11)20-15-10-14(18)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10,18H2,1H3.
What are the key properties of 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine?
3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine has a molecular weight of 340.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine is sourced from PubChem (CID 104708728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).