2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane

C19H27BrO — CID 102902178

IUPAC2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane
SMILESBrCC(Cc1ccccc1)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C19H27BrO/c20-15-17(13-16-7-3-1-4-8-16)14-18-9-12-19(21-18)10-5-2-6-11-19/h1,3-4,7-8,17-18H,2,5-6,9-15H2
InChIKeyFAPDQAAOVXJAND-UHFFFAOYSA-N
MW351.33 g/mol
LogP5.51
Rot. Bonds5

About 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane

2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane (PubChem CID 102902178) has the molecular formula C19H27BrO and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane
PubChem CID102902178
Molecular FormulaC19H27BrO
Molecular Weight351.33 g/mol
Exact Mass350.12
IUPAC Name2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane
SMILESBrCC(Cc1ccccc1)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C19H27BrO/c20-15-17(13-16-7-3-1-4-8-16)14-18-9-12-19(21-18)10-5-2-6-11-19/h1,3-4,7-8,17-18H,2,5-6,9-15H2
InChIKeyFAPDQAAOVXJAND-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-(1-oxaspiro[4.4]nonan-2-yl)propan-1-amine
CID 102900183
2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
CID 102902116
2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane
CID 102899979
5-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,2-dimethyloxolane
CID 116525233
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane
CID 116525232
1-(3-methylphenyl)-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-amine
CID 102901771
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane
CID 116525234
2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)-1-phenylpropan-1-one
CID 102898959
2-[[1-(bromomethyl)cyclopentyl]methyl]-1-oxaspiro[4.5]decane
CID 102902158
2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
CID 102902155
2-[3-chloro-2-(2-chlorophenyl)propyl]-1-oxaspiro[4.5]decane
CID 102902317
3-(1-oxaspiro[4.5]decan-2-yl)-1-phenylpropan-1-one
CID 102898916

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane?
The IUPAC name of 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane (CID 102902178) is 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane.
What is the SMILES notation for 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane?
The canonical SMILES for 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane is BrCC(Cc1ccccc1)CC1CCC2(CCCCC2)O1.
What is the InChIKey of 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane?
The InChIKey is FAPDQAAOVXJAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO/c20-15-17(13-16-7-3-1-4-8-16)14-18-9-12-19(21-18)10-5-2-6-11-19/h1,3-4,7-8,17-18H,2,5-6,9-15H2.
What are the key properties of 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane?
2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane has a molecular weight of 351.33 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane is sourced from PubChem (CID 102902178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).