3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine

C17H23Br2NO — CID 66352926

IUPAC3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine
SMILESCCCNC1CC(Oc2ccc(Br)cc2Br)C12CCCC2
InChIInChI=1S/C17H23Br2NO/c1-2-9-20-15-11-16(17(15)7-3-4-8-17)21-14-6-5-12(18)10-13(14)19/h5-6,10,15-16,20H,2-4,7-9,11H2,1H3
InChIKeyZADLSETUNNKXEV-UHFFFAOYSA-N
MW417.19 g/mol
LogP5.29
Rot. Bonds5

About 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine

3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine (PubChem CID 66352926) has the molecular formula C17H23Br2NO and a molecular weight of 417.19 g/mol. Its IUPAC name is 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine
PubChem CID66352926
Molecular FormulaC17H23Br2NO
Molecular Weight417.19 g/mol
Exact Mass415.01
IUPAC Name3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine
SMILESCCCNC1CC(Oc2ccc(Br)cc2Br)C12CCCC2
InChIInChI=1S/C17H23Br2NO/c1-2-9-20-15-11-16(17(15)7-3-4-8-17)21-14-6-5-12(18)10-13(14)19/h5-6,10,15-16,20H,2-4,7-9,11H2,1H3
InChIKeyZADLSETUNNKXEV-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.19
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66359577
3-(4-bromo-2-methylphenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 66350264
3-(2-chloro-4-fluorophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66351321
3-[(4-bromophenyl)methoxy]-N-propylspiro[3.4]octan-1-amine
CID 82807037
3-(5-bromo-2-chlorophenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 66352469
3-(5-bromo-2-fluorophenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 114677226
3-(2,4-dibromophenoxy)spiro[3.4]octan-1-amine
CID 66352704
3-(2,3-difluorophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66350700
3-chloro-1-(2,4-dibromophenoxy)spiro[3.5]nonane
CID 66346019
3-(4-bromo-2-fluorophenoxy)-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 66358022
3-(2-bromo-4-chlorophenoxy)-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 66357740
3-(4-bromo-2-methylphenoxy)-N-methylspiro[3.5]nonan-1-amine
CID 66350265

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine?
The IUPAC name of 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine (CID 66352926) is 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine is CCCNC1CC(Oc2ccc(Br)cc2Br)C12CCCC2.
What is the InChIKey of 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine?
The InChIKey is ZADLSETUNNKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2NO/c1-2-9-20-15-11-16(17(15)7-3-4-8-17)21-14-6-5-12(18)10-13(14)19/h5-6,10,15-16,20H,2-4,7-9,11H2,1H3.
What are the key properties of 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine?
3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine has a molecular weight of 417.19 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine is sourced from PubChem (CID 66352926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).