1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride

C15H24ClNO — CID 71576016

IUPAC1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
SMILESCc1ccccc1OCCN1CCCCCC1.Cl
InChIInChI=1S/C15H23NO.ClH/c1-14-8-4-5-9-15(14)17-13-12-16-10-6-2-3-7-11-16;/h4-5,8-9H,2-3,6-7,10-13H2,1H3;1H
InChIKeyYVZIZGVLLGHQDS-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.67
Rot. Bonds4

About 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride

1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride (PubChem CID 71576016) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
PubChem CID71576016
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
SMILESCc1ccccc1OCCN1CCCCCC1.Cl
InChIInChI=1S/C15H23NO.ClH/c1-14-8-4-5-9-15(14)17-13-12-16-10-6-2-3-7-11-16;/h4-5,8-9H,2-3,6-7,10-13H2,1H3;1H
InChIKeyYVZIZGVLLGHQDS-UHFFFAOYSA-N
XLogP3.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride?
The IUPAC name of 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride (CID 71576016) is 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride.
What is the SMILES notation for 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride?
The canonical SMILES for 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride is Cc1ccccc1OCCN1CCCCCC1.Cl.
What is the InChIKey of 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride?
The InChIKey is YVZIZGVLLGHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.ClH/c1-14-8-4-5-9-15(14)17-13-12-16-10-6-2-3-7-11-16;/h4-5,8-9H,2-3,6-7,10-13H2,1H3;1H.
What are the key properties of 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride?
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride has a molecular weight of 269.82 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride is sourced from PubChem (CID 71576016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).