[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine

C16H22BrNO2S — CID 79899567

IUPAC[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
SMILESNCc1cc(Br)ccc1OC1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H22BrNO2S/c17-13-1-2-15(12(9-13)11-18)20-14-3-6-19-16(10-14)4-7-21-8-5-16/h1-2,9,14H,3-8,10-11,18H2
InChIKeyKIWJXFPJPYRKOG-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.73
Rot. Bonds3

About [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine

[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine (PubChem CID 79899567) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
PubChem CID79899567
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
SMILESNCc1cc(Br)ccc1OC1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H22BrNO2S/c17-13-1-2-15(12(9-13)11-18)20-14-3-6-19-16(10-14)4-7-21-8-5-16/h1-2,9,14H,3-8,10-11,18H2
InChIKeyKIWJXFPJPYRKOG-UHFFFAOYSA-N
XLogP3.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899571
9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894152
[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 107665408
2-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79908189
5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904366
N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899824
(5-bromo-2-cyclopentyloxyphenyl)methanamine
CID 43125696
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
4-(2,5-dimethylphenoxy)-1-oxa-9-thiaspiro[5.5]undecane
CID 81005535
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
4-(3-bromo-5-fluorophenoxy)-1-oxa-9-thiaspiro[5.5]undecane
CID 81332278
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenesulfonamide
CID 79900573

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The IUPAC name of [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine (CID 79899567) is [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The canonical SMILES for [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine is NCc1cc(Br)ccc1OC1CCOC2(CCSCC2)C1.
What is the InChIKey of [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The InChIKey is KIWJXFPJPYRKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c17-13-1-2-15(12(9-13)11-18)20-14-3-6-19-16(10-14)4-7-21-8-5-16/h1-2,9,14H,3-8,10-11,18H2.
What are the key properties of [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine has a molecular weight of 372.33 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine is sourced from PubChem (CID 79899567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).