3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine

C17H24ClNO — CID 66359072

IUPAC3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine
SMILESCNC1CC(Oc2cc(C)c(Cl)c(C)c2)C12CCCC2
InChIInChI=1S/C17H24ClNO/c1-11-8-13(9-12(2)16(11)18)20-15-10-14(19-3)17(15)6-4-5-7-17/h8-9,14-15,19H,4-7,10H2,1-3H3
InChIKeyHBJQKMIQYWPPFV-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.26
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine

3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine (PubChem CID 66359072) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine
PubChem CID66359072
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine
SMILESCNC1CC(Oc2cc(C)c(Cl)c(C)c2)C12CCCC2
InChIInChI=1S/C17H24ClNO/c1-11-8-13(9-12(2)16(11)18)20-15-10-14(19-3)17(15)6-4-5-7-17/h8-9,14-15,19H,4-7,10H2,1-3H3
InChIKeyHBJQKMIQYWPPFV-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine?
The IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine (CID 66359072) is 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine is CNC1CC(Oc2cc(C)c(Cl)c(C)c2)C12CCCC2.
What is the InChIKey of 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine?
The InChIKey is HBJQKMIQYWPPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-11-8-13(9-12(2)16(11)18)20-15-10-14(19-3)17(15)6-4-5-7-17/h8-9,14-15,19H,4-7,10H2,1-3H3.
What are the key properties of 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine?
3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine has a molecular weight of 293.84 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine is sourced from PubChem (CID 66359072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).