2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide

C16H22BrN3 — CID 114893032

IUPAC2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCC2(CCCC2)CC1
InChIInChI=1S/C16H22BrN3/c17-12-3-4-14(13(11-12)15(18)19)20-9-7-16(8-10-20)5-1-2-6-16/h3-4,11H,1-2,5-10H2,(H3,18,19)
InChIKeyDBOHJCWWJYHJIY-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.89
Rot. Bonds2

About 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide

2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide (PubChem CID 114893032) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide.

Molecular Properties

Compound Name2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide
PubChem CID114893032
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCC2(CCCC2)CC1
InChIInChI=1S/C16H22BrN3/c17-12-3-4-14(13(11-12)15(18)19)20-9-7-16(8-10-20)5-1-2-6-16/h3-4,11H,1-2,5-10H2,(H3,18,19)
InChIKeyDBOHJCWWJYHJIY-UHFFFAOYSA-N
XLogP3.89
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide?
The IUPAC name of 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide (CID 114893032) is 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide.
What is the SMILES notation for 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide?
The canonical SMILES for 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1N1CCC2(CCCC2)CC1.
What is the InChIKey of 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide?
The InChIKey is DBOHJCWWJYHJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c17-12-3-4-14(13(11-12)15(18)19)20-9-7-16(8-10-20)5-1-2-6-16/h3-4,11H,1-2,5-10H2,(H3,18,19).
What are the key properties of 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide?
2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide has a molecular weight of 336.28 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide is sourced from PubChem (CID 114893032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).