[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine

C16H22BrNO2 — CID 79904447

IUPAC[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine
SMILESNCc1cccc(Br)c1OC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H22BrNO2/c17-14-5-3-4-12(11-18)15(14)20-13-6-9-19-16(10-13)7-1-2-8-16/h3-5,13H,1-2,6-11,18H2
InChIKeyNCRSTGZZRYSMCW-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.78
Rot. Bonds3

About [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine

[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine (PubChem CID 79904447) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine
PubChem CID79904447
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine
SMILESNCc1cccc(Br)c1OC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H22BrNO2/c17-14-5-3-4-12(11-18)15(14)20-13-6-9-19-16(10-13)7-1-2-8-16/h3-5,13H,1-2,6-11,18H2
InChIKeyNCRSTGZZRYSMCW-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane
CID 79900229
[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
CID 79899075
[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine
CID 107134325
[3-bromo-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79894610
9-(2-bromophenoxy)-6-oxaspiro[4.5]decane
CID 79905452
3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 104831304
N-methyl-1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]methanamine
CID 115952194
1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]propan-2-amine
CID 115958121
8-(3-bromophenoxy)-5-oxaspiro[3.5]nonane
CID 79906398
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894468
[3-ethoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]methanol
CID 79899040

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine?
The IUPAC name of [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine (CID 79904447) is [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine is NCc1cccc(Br)c1OC1CCOC2(CCCC2)C1.
What is the InChIKey of [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine?
The InChIKey is NCRSTGZZRYSMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-14-5-3-4-12(11-18)15(14)20-13-6-9-19-16(10-13)7-1-2-8-16/h3-5,13H,1-2,6-11,18H2.
What are the key properties of [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine?
[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine has a molecular weight of 340.26 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine is sourced from PubChem (CID 79904447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).