3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine

C18H26ClNO — CID 66356846

IUPAC3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2ccc(Cl)c(CC)c2)C12CCCC2
InChIInChI=1S/C18H26ClNO/c1-3-13-11-14(7-8-15(13)19)21-17-12-16(20-4-2)18(17)9-5-6-10-18/h7-8,11,16-17,20H,3-6,9-10,12H2,1-2H3
InChIKeyVRPWVNUJHVWDFZ-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.59
Rot. Bonds5

About 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine

3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine (PubChem CID 66356846) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine
PubChem CID66356846
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC Name3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2ccc(Cl)c(CC)c2)C12CCCC2
InChIInChI=1S/C18H26ClNO/c1-3-13-11-14(7-8-15(13)19)21-17-12-16(20-4-2)18(17)9-5-6-10-18/h7-8,11,16-17,20H,3-6,9-10,12H2,1-2H3
InChIKeyVRPWVNUJHVWDFZ-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.59
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-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine?
The IUPAC name of 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine (CID 66356846) is 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine is CCNC1CC(Oc2ccc(Cl)c(CC)c2)C12CCCC2.
What is the InChIKey of 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine?
The InChIKey is VRPWVNUJHVWDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-3-13-11-14(7-8-15(13)19)21-17-12-16(20-4-2)18(17)9-5-6-10-18/h7-8,11,16-17,20H,3-6,9-10,12H2,1-2H3.
What are the key properties of 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine?
3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine has a molecular weight of 307.87 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine is sourced from PubChem (CID 66356846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).