5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane

C17H25BrN2 — CID 79433528

IUPAC5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane
SMILESCN1CCCC2(CCNCC2c2cccc(Br)c2)CC1
InChIInChI=1S/C17H25BrN2/c1-20-10-3-6-17(8-11-20)7-9-19-13-16(17)14-4-2-5-15(18)12-14/h2,4-5,12,16,19H,3,6-11,13H2,1H3
InChIKeyXVYCGBSOAZDQKK-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.63
Rot. Bonds1

About 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane

5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane (PubChem CID 79433528) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane
PubChem CID79433528
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane
SMILESCN1CCCC2(CCNCC2c2cccc(Br)c2)CC1
InChIInChI=1S/C17H25BrN2/c1-20-10-3-6-17(8-11-20)7-9-19-13-16(17)14-4-2-5-15(18)12-14/h2,4-5,12,16,19H,3,6-11,13H2,1H3
InChIKeyXVYCGBSOAZDQKK-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane?
The IUPAC name of 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane (CID 79433528) is 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane.
What is the SMILES notation for 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane?
The canonical SMILES for 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane is CN1CCCC2(CCNCC2c2cccc(Br)c2)CC1.
What is the InChIKey of 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane?
The InChIKey is XVYCGBSOAZDQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-20-10-3-6-17(8-11-20)7-9-19-13-16(17)14-4-2-5-15(18)12-14/h2,4-5,12,16,19H,3,6-11,13H2,1H3.
What are the key properties of 5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane?
5-(3-bromophenyl)-9-methyl-3,9-diazaspiro[5.6]dodecane has a molecular weight of 337.31 g/mol, XLogP of 3.63, 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-methyl-3,9-diazaspiro[5.6]dodecane is sourced from PubChem (CID 79433528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).