3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine

C14H17BrClNO — CID 66357945

IUPAC3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine
SMILESNC1CC(Oc2ccc(Cl)cc2Br)C12CCCC2
InChIInChI=1S/C14H17BrClNO/c15-10-7-9(16)3-4-11(10)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,17H2
InChIKeyLWGTVTXVJQCLMT-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.14
Rot. Bonds2

About 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine

3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine (PubChem CID 66357945) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine
PubChem CID66357945
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine
SMILESNC1CC(Oc2ccc(Cl)cc2Br)C12CCCC2
InChIInChI=1S/C14H17BrClNO/c15-10-7-9(16)3-4-11(10)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,17H2
InChIKeyLWGTVTXVJQCLMT-UHFFFAOYSA-N
XLogP4.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dibromophenoxy)spiro[3.4]octan-1-amine
CID 66352704
3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine
CID 104708728
3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine
CID 114677220
3-chloro-1-(2,4-dibromophenoxy)spiro[3.5]nonane
CID 66346019
3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine
CID 66352935
3-(5-bromo-2-methylphenoxy)spiro[3.4]octan-1-amine
CID 107287279
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111
3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
CID 66350966
3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane
CID 66345459
3-(2-methoxy-4-methylphenoxy)spiro[3.6]decan-1-amine
CID 66358567
1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane
CID 104708695
3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol
CID 66367535

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine?
The IUPAC name of 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine (CID 66357945) is 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine?
The canonical SMILES for 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine is NC1CC(Oc2ccc(Cl)cc2Br)C12CCCC2.
What is the InChIKey of 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine?
The InChIKey is LWGTVTXVJQCLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c15-10-7-9(16)3-4-11(10)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,17H2.
What are the key properties of 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine?
3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine has a molecular weight of 330.65 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine is sourced from PubChem (CID 66357945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).