7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine

C9H17NO — CID 45090927

IUPAC7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCCOC1=NC(C)CCCC1
InChIInChI=1S/C9H17NO/c1-3-11-9-7-5-4-6-8(2)10-9/h8H,3-7H2,1-2H3
InChIKeyZYFJAFAVBYTBIH-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.38
Rot. Bonds1

About 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine

7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 45090927) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID45090927
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCCOC1=NC(C)CCCC1
InChIInChI=1S/C9H17NO/c1-3-11-9-7-5-4-6-8(2)10-9/h8H,3-7H2,1-2H3
InChIKeyZYFJAFAVBYTBIH-UHFFFAOYSA-N
XLogP2.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine (CID 45090927) is 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine is CCOC1=NC(C)CCCC1.
What is the InChIKey of 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is ZYFJAFAVBYTBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-11-9-7-5-4-6-8(2)10-9/h8H,3-7H2,1-2H3.
What are the key properties of 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine?
7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 155.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 45090927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).