2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane

C18H26IN — CID 132849884

IUPAC2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane
SMILESICC1CCC2(CCCCC2)CN1Cc1ccccc1
InChIInChI=1S/C18H26IN/c19-13-17-9-12-18(10-5-2-6-11-18)15-20(17)14-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2
InChIKeyZDRVXVMZKOQONY-UHFFFAOYSA-N
MW383.32 g/mol
LogP5.04
Rot. Bonds3

About 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane

2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane (PubChem CID 132849884) has the molecular formula C18H26IN and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane
PubChem CID132849884
Molecular FormulaC18H26IN
Molecular Weight383.32 g/mol
Exact Mass383.11
IUPAC Name2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane
SMILESICC1CCC2(CCCCC2)CN1Cc1ccccc1
InChIInChI=1S/C18H26IN/c19-13-17-9-12-18(10-5-2-6-11-18)15-20(17)14-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2
InChIKeyZDRVXVMZKOQONY-UHFFFAOYSA-N
XLogP5.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibenzyl-2-azaspiro[4.5]decane
CID 10990798
[(3S)-2-benzyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 168976217
(5R,6S)-2-benzyl-3-(bromomethyl)-2-azaspiro[4.5]decan-6-ol
CID 11382156
9-benzyl-8-propyl-6,9-diazaspiro[4.5]decane
CID 64877176
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077
(3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)
CID 20704511
1-benzyl-2-(3-iodopropyl)piperidine
CID 71648959
2-benzyl-8-(chloromethyl)-2-azaspiro[4.5]decane
CID 71646570
8-benzyl-3,8-diazaspiro[5.6]dodecane
CID 82665591
9-benzyl-9-azadispiro[2.2.26.23]decane
CID 163932559
1-benzyl-3-cyclopentylazepan-3-ol
CID 83826093
1,2-dibenzyl-1-azaspiro[4.5]decan-8-amine
CID 175726887

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane?
The IUPAC name of 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane (CID 132849884) is 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane.
What is the SMILES notation for 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane?
The canonical SMILES for 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane is ICC1CCC2(CCCCC2)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane?
The InChIKey is ZDRVXVMZKOQONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26IN/c19-13-17-9-12-18(10-5-2-6-11-18)15-20(17)14-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2.
What are the key properties of 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane?
2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane has a molecular weight of 383.32 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(iodomethyl)-2-azaspiro[5.5]undecane is sourced from PubChem (CID 132849884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).