N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine

C16H20Cl3NO — CID 66359462

IUPACN-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2c(Cl)cc(Cl)cc2Cl)C12CCCC2
InChIInChI=1S/C16H20Cl3NO/c1-2-20-13-9-14(16(13)5-3-4-6-16)21-15-11(18)7-10(17)8-12(15)19/h7-8,13-14,20H,2-6,9H2,1H3
InChIKeyGUQCYIHPXKUBBK-UHFFFAOYSA-N
MW348.70 g/mol
LogP5.34
Rot. Bonds4

About N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine

N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine (PubChem CID 66359462) has the molecular formula C16H20Cl3NO and a molecular weight of 348.70 g/mol. Its IUPAC name is N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine
PubChem CID66359462
Molecular FormulaC16H20Cl3NO
Molecular Weight348.70 g/mol
Exact Mass347.06
IUPAC NameN-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2c(Cl)cc(Cl)cc2Cl)C12CCCC2
InChIInChI=1S/C16H20Cl3NO/c1-2-20-13-9-14(16(13)5-3-4-6-16)21-15-11(18)7-10(17)8-12(15)19/h7-8,13-14,20H,2-6,9H2,1H3
InChIKeyGUQCYIHPXKUBBK-UHFFFAOYSA-N
XLogP5.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.70
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine?
The IUPAC name of N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine (CID 66359462) is N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine.
What is the SMILES notation for N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine?
The canonical SMILES for N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine is CCNC1CC(Oc2c(Cl)cc(Cl)cc2Cl)C12CCCC2.
What is the InChIKey of N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine?
The InChIKey is GUQCYIHPXKUBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3NO/c1-2-20-13-9-14(16(13)5-3-4-6-16)21-15-11(18)7-10(17)8-12(15)19/h7-8,13-14,20H,2-6,9H2,1H3.
What are the key properties of N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine?
N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine has a molecular weight of 348.70 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine is sourced from PubChem (CID 66359462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).