1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine

C10H19NO — CID 123448577

IUPAC1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine
SMILESCOCCN1CCC=C(C)CC1
InChIInChI=1S/C10H19NO/c1-10-4-3-6-11(7-5-10)8-9-12-2/h4H,3,5-9H2,1-2H3
InChIKeyNYTJTALKEHRABI-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.67
Rot. Bonds3

About 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine

1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine (PubChem CID 123448577) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine
PubChem CID123448577
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine
SMILESCOCCN1CCC=C(C)CC1
InChIInChI=1S/C10H19NO/c1-10-4-3-6-11(7-5-10)8-9-12-2/h4H,3,5-9H2,1-2H3
InChIKeyNYTJTALKEHRABI-UHFFFAOYSA-N
XLogP1.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine (CID 123448577) is 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine is COCCN1CCC=C(C)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine?
The InChIKey is NYTJTALKEHRABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-10-4-3-6-11(7-5-10)8-9-12-2/h4H,3,5-9H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine?
1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine has a molecular weight of 169.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 123448577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).