5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane

C16H22BrNO — CID 79433530

IUPAC5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane
SMILESBrc1cccc(C2CNCCC23CCCOCC3)c1
InChIInChI=1S/C16H22BrNO/c17-14-4-1-3-13(11-14)15-12-18-8-6-16(15)5-2-9-19-10-7-16/h1,3-4,11,15,18H,2,5-10,12H2
InChIKeyQVWWXVRLSYZTDX-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.71
Rot. Bonds1

About 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane

5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane (PubChem CID 79433530) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane.

Molecular Properties

Compound Name5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane
PubChem CID79433530
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane
SMILESBrc1cccc(C2CNCCC23CCCOCC3)c1
InChIInChI=1S/C16H22BrNO/c17-14-4-1-3-13(11-14)15-12-18-8-6-16(15)5-2-9-19-10-7-16/h1,3-4,11,15,18H,2,5-10,12H2
InChIKeyQVWWXVRLSYZTDX-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-(3-bromophenyl)tetrahydro-2H-pyran-4-yl)methanamine
CID 43345651
[4-(3-Bromophenyl)oxan-4-yl]methanamine hydrochloride
CID 45791695
N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine
CID 55148801
N-[[3-[(5-bromo-2-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine
CID 55148802
N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine
CID 55148998
N-[[3-[(5-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 62718531
N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 62719395
N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62904853
N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62904854
N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62904877
N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62905036
N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62905047

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane?
The IUPAC name of 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane (CID 79433530) is 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane.
What is the SMILES notation for 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane?
The canonical SMILES for 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane is Brc1cccc(C2CNCCC23CCCOCC3)c1.
What is the InChIKey of 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane?
The InChIKey is QVWWXVRLSYZTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-14-4-1-3-13(11-14)15-12-18-8-6-16(15)5-2-9-19-10-7-16/h1,3-4,11,15,18H,2,5-10,12H2.
What are the key properties of 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane?
5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane has a molecular weight of 324.26 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-9-oxa-3-azaspiro[5.6]dodecane is sourced from PubChem (CID 79433530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).