3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine

C15H28BrNO — CID 102900927

IUPAC3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
SMILESCCN(CCCBr)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C15H28BrNO/c1-2-17(12-6-11-16)13-14-7-10-15(18-14)8-4-3-5-9-15/h14H,2-13H2,1H3
InChIKeyKJRLIPPHDRQNAU-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.98
Rot. Bonds6

About 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine

3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine (PubChem CID 102900927) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
PubChem CID102900927
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC Name3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
SMILESCCN(CCCBr)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C15H28BrNO/c1-2-17(12-6-11-16)13-14-7-10-15(18-14)8-4-3-5-9-15/h14H,2-13H2,1H3
InChIKeyKJRLIPPHDRQNAU-UHFFFAOYSA-N
XLogP3.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine (CID 102900927) is 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine is CCN(CCCBr)CC1CCC2(CCCCC2)O1.
What is the InChIKey of 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine?
The InChIKey is KJRLIPPHDRQNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO/c1-2-17(12-6-11-16)13-14-7-10-15(18-14)8-4-3-5-9-15/h14H,2-13H2,1H3.
What are the key properties of 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine?
3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine has a molecular weight of 318.30 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 102900927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).