5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride

C14H20Cl3NO2 — CID 23318310

IUPAC5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride
SMILESCOc1c(Cl)cc(Cl)cc1OC1CCNC(C)CC1.Cl
InChIInChI=1S/C14H19Cl2NO2.ClH/c1-9-3-4-11(5-6-17-9)19-13-8-10(15)7-12(16)14(13)18-2;/h7-9,11,17H,3-6H2,1-2H3;1H
InChIKeyJDVBIGMKANDEDN-UHFFFAOYSA-N
MW340.68 g/mol
LogP4.33
Rot. Bonds3

About 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride

5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride (PubChem CID 23318310) has the molecular formula C14H20Cl3NO2 and a molecular weight of 340.68 g/mol. Its IUPAC name is 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride.

Molecular Properties

Compound Name5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride
PubChem CID23318310
Molecular FormulaC14H20Cl3NO2
Molecular Weight340.68 g/mol
Exact Mass339.06
IUPAC Name5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride
SMILESCOc1c(Cl)cc(Cl)cc1OC1CCNC(C)CC1.Cl
InChIInChI=1S/C14H19Cl2NO2.ClH/c1-9-3-4-11(5-6-17-9)19-13-8-10(15)7-12(16)14(13)18-2;/h7-9,11,17H,3-6H2,1-2H3;1H
InChIKeyJDVBIGMKANDEDN-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.68
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride?
The IUPAC name of 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride (CID 23318310) is 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride.
What is the SMILES notation for 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride?
The canonical SMILES for 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride is COc1c(Cl)cc(Cl)cc1OC1CCNC(C)CC1.Cl.
What is the InChIKey of 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride?
The InChIKey is JDVBIGMKANDEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2.ClH/c1-9-3-4-11(5-6-17-9)19-13-8-10(15)7-12(16)14(13)18-2;/h7-9,11,17H,3-6H2,1-2H3;1H.
What are the key properties of 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride?
5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride has a molecular weight of 340.68 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride is sourced from PubChem (CID 23318310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).