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

C18H27BrN2 — CID 79431220

IUPAC5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane
SMILESCCN1CCCC2(CCNCC2c2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2/c1-2-21-11-4-7-18(9-12-21)8-10-20-14-17(18)15-5-3-6-16(19)13-15/h3,5-6,13,17,20H,2,4,7-12,14H2,1H3
InChIKeyRWTBTAOPTARQFI-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.02
Rot. Bonds2

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

5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane (PubChem CID 79431220) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane
PubChem CID79431220
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane
SMILESCCN1CCCC2(CCNCC2c2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2/c1-2-21-11-4-7-18(9-12-21)8-10-20-14-17(18)15-5-3-6-16(19)13-15/h3,5-6,13,17,20H,2,4,7-12,14H2,1H3
InChIKeyRWTBTAOPTARQFI-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.02
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-ethyl-3,9-diazaspiro[5.6]dodecane?
The IUPAC name of 5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane (CID 79431220) is 5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane.
What is the SMILES notation for 5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane?
The canonical SMILES for 5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane is CCN1CCCC2(CCNCC2c2cccc(Br)c2)CC1.
What is the InChIKey of 5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane?
The InChIKey is RWTBTAOPTARQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-2-21-11-4-7-18(9-12-21)8-10-20-14-17(18)15-5-3-6-16(19)13-15/h3,5-6,13,17,20H,2,4,7-12,14H2,1H3.
What are the key properties of 5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane?
5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane has a molecular weight of 351.33 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-9-ethyl-3,9-diazaspiro[5.6]dodecane is sourced from PubChem (CID 79431220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).