3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine

C15H21BrN2O — CID 66350284

IUPAC3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2cncc(Br)c2)C12CCCC2
InChIInChI=1S/C15H21BrN2O/c1-2-18-13-8-14(15(13)5-3-4-6-15)19-12-7-11(16)9-17-10-12/h7,9-10,13-14,18H,2-6,8H2,1H3
InChIKeyLYPICZXGEOTLBK-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.53
Rot. Bonds4

About 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine

3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine (PubChem CID 66350284) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine
PubChem CID66350284
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2cncc(Br)c2)C12CCCC2
InChIInChI=1S/C15H21BrN2O/c1-2-18-13-8-14(15(13)5-3-4-6-15)19-12-7-11(16)9-17-10-12/h7,9-10,13-14,18H,2-6,8H2,1H3
InChIKeyLYPICZXGEOTLBK-UHFFFAOYSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine (CID 66350284) is 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine is CCNC1CC(Oc2cncc(Br)c2)C12CCCC2.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine?
The InChIKey is LYPICZXGEOTLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-2-18-13-8-14(15(13)5-3-4-6-15)19-12-7-11(16)9-17-10-12/h7,9-10,13-14,18H,2-6,8H2,1H3.
What are the key properties of 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine?
3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine has a molecular weight of 325.25 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine is sourced from PubChem (CID 66350284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).