4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane

C17H25BrN2 — CID 64953315

IUPAC4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane
SMILESCC(c1cccc(Br)c1)N1CCNC2(CCCCC2)C1
InChIInChI=1S/C17H25BrN2/c1-14(15-6-5-7-16(18)12-15)20-11-10-19-17(13-20)8-3-2-4-9-17/h5-7,12,14,19H,2-4,8-11,13H2,1H3
InChIKeyWTVFWQIWSQSWPJ-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.12
Rot. Bonds2

About 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane

4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane (PubChem CID 64953315) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane
PubChem CID64953315
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane
SMILESCC(c1cccc(Br)c1)N1CCNC2(CCCCC2)C1
InChIInChI=1S/C17H25BrN2/c1-14(15-6-5-7-16(18)12-15)20-11-10-19-17(13-20)8-3-2-4-9-17/h5-7,12,14,19H,2-4,8-11,13H2,1H3
InChIKeyWTVFWQIWSQSWPJ-UHFFFAOYSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane (CID 64953315) is 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane is CC(c1cccc(Br)c1)N1CCNC2(CCCCC2)C1.
What is the InChIKey of 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane?
The InChIKey is WTVFWQIWSQSWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-14(15-6-5-7-16(18)12-15)20-11-10-19-17(13-20)8-3-2-4-9-17/h5-7,12,14,19H,2-4,8-11,13H2,1H3.
What are the key properties of 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane?
4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane has a molecular weight of 337.31 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)ethyl]-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 64953315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).