3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine

C16H20BrCl2NO — CID 107662308

IUPAC3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2cc(Cl)c(Br)cc2Cl)C12CCCC2
InChIInChI=1S/C16H20BrCl2NO/c1-2-20-14-9-15(16(14)5-3-4-6-16)21-13-8-11(18)10(17)7-12(13)19/h7-8,14-15,20H,2-6,9H2,1H3
InChIKeyVDPAVRZHKMIIBA-UHFFFAOYSA-N
MW393.15 g/mol
LogP5.45
Rot. Bonds4

About 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine

3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine (PubChem CID 107662308) has the molecular formula C16H20BrCl2NO and a molecular weight of 393.15 g/mol. Its IUPAC name is 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine
PubChem CID107662308
Molecular FormulaC16H20BrCl2NO
Molecular Weight393.15 g/mol
Exact Mass391.01
IUPAC Name3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2cc(Cl)c(Br)cc2Cl)C12CCCC2
InChIInChI=1S/C16H20BrCl2NO/c1-2-20-14-9-15(16(14)5-3-4-6-16)21-13-8-11(18)10(17)7-12(13)19/h7-8,14-15,20H,2-6,9H2,1H3
InChIKeyVDPAVRZHKMIIBA-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.15
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-chlorophenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 66352469
3-(2-chloro-4-methylphenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66350697
3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66359577
N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine
CID 66359462
3-(5-chloro-2-methylphenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 66350968
3-(4-bromo-2-methylphenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 66350264
3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66356846
3-(5-bromo-2-fluorophenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 114677226
3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 107662304
3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 82717774
3-(3-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 83238202
3-[(5-bromo-3-pyridinyl)oxy]-N-ethylspiro[3.4]octan-1-amine
CID 66350284

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine (CID 107662308) is 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine is CCNC1CC(Oc2cc(Cl)c(Br)cc2Cl)C12CCCC2.
What is the InChIKey of 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The InChIKey is VDPAVRZHKMIIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrCl2NO/c1-2-20-14-9-15(16(14)5-3-4-6-16)21-13-8-11(18)10(17)7-12(13)19/h7-8,14-15,20H,2-6,9H2,1H3.
What are the key properties of 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine has a molecular weight of 393.15 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine is sourced from PubChem (CID 107662308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).