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

C16H30BrNO — CID 102900881

IUPAC3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H30BrNO/c1-14(2)18(12-6-11-17)13-15-7-10-16(19-15)8-4-3-5-9-16/h14-15H,3-13H2,1-2H3
InChIKeySTFSKRBMZRJFTD-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.36
Rot. Bonds6

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

3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine (PubChem CID 102900881) has the molecular formula C16H30BrNO and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine
PubChem CID102900881
Molecular FormulaC16H30BrNO
Molecular Weight332.33 g/mol
Exact Mass331.15
IUPAC Name3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H30BrNO/c1-14(2)18(12-6-11-17)13-15-7-10-16(19-15)8-4-3-5-9-16/h14-15H,3-13H2,1-2H3
InChIKeySTFSKRBMZRJFTD-UHFFFAOYSA-N
XLogP4.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.36
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-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine (CID 102900881) is 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine is CC(C)N(CCCBr)CC1CCC2(CCCCC2)O1.
What is the InChIKey of 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is STFSKRBMZRJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrNO/c1-14(2)18(12-6-11-17)13-15-7-10-16(19-15)8-4-3-5-9-16/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine?
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 332.33 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 102900881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).