2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane

C16H22BrClN2 — CID 102849413

IUPAC2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane
SMILESClc1cc(Br)ccc1CN1CCCC2(CCCNC2)C1
InChIInChI=1S/C16H22BrClN2/c17-14-4-3-13(15(18)9-14)10-20-8-2-6-16(12-20)5-1-7-19-11-16/h3-4,9,19H,1-2,5-8,10-12H2
InChIKeyLGABNDPXNCMAHO-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.07
Rot. Bonds2

About 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane

2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane (PubChem CID 102849413) has the molecular formula C16H22BrClN2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane
PubChem CID102849413
Molecular FormulaC16H22BrClN2
Molecular Weight357.72 g/mol
Exact Mass356.07
IUPAC Name2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane
SMILESClc1cc(Br)ccc1CN1CCCC2(CCCNC2)C1
InChIInChI=1S/C16H22BrClN2/c17-14-4-3-13(15(18)9-14)10-20-8-2-6-16(12-20)5-1-7-19-11-16/h3-4,9,19H,1-2,5-8,10-12H2
InChIKeyLGABNDPXNCMAHO-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane (CID 102849413) is 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane is Clc1cc(Br)ccc1CN1CCCC2(CCCNC2)C1.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane?
The InChIKey is LGABNDPXNCMAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2/c17-14-4-3-13(15(18)9-14)10-20-8-2-6-16(12-20)5-1-7-19-11-16/h3-4,9,19H,1-2,5-8,10-12H2.
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane?
2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane has a molecular weight of 357.72 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 102849413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).