3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine

C8H15NO — CID 118230340

IUPAC3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCOC1CC=CCN(C)C1
InChIInChI=1S/C8H15NO/c1-9-6-4-3-5-8(7-9)10-2/h3-4,8H,5-7H2,1-2H3
InChIKeyPJBMDUYQPXHCBO-UHFFFAOYSA-N
MW141.21 g/mol
LogP0.89
Rot. Bonds1

About 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine

3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 118230340) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine
PubChem CID118230340
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCOC1CC=CCN(C)C1
InChIInChI=1S/C8H15NO/c1-9-6-4-3-5-8(7-9)10-2/h3-4,8H,5-7H2,1-2H3
InChIKeyPJBMDUYQPXHCBO-UHFFFAOYSA-N
XLogP0.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3,6-dihydro-2H-pyridine
CID 67489411
N-(2-hept-5-en-3-yloxyethyl)-N-methylpent-4-en-1-amine
CID 123179565
3-methoxy-2,3,4,7-tetrahydro-1H-azepine
CID 123958846
1-Methyl-2,3,4,7-tetrahydroazepin-3-ol
CID 132129961
1-Butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane
CID 143684213
3-Methoxy-1,5-dimethyl-2,3,4,7-tetrahydroazepine
CID 168224309
1-(2-Methoxyethyl)-2,3,4,7-tetrahydroazepine
CID 168224654
(3S)-3-methoxy-1,5-dimethyl-2,3,4,7-tetrahydroazepine
CID 168224795
1-(2-Methoxyethyl)-2,3,6,7-tetrahydroazepine
CID 168225060
(3R)-3-methoxy-1,5-dimethyl-2,3,4,7-tetrahydroazepine
CID 169699478
1-methyl-2-[(1S)-1-propan-2-yloxyethyl]-2,5-dihydropyrrole
CID 177009214
Ethane;2-(1-methoxyethyl)-1-methyl-2,5-dihydropyrrole
CID 177009307

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine (CID 118230340) is 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine is COC1CC=CCN(C)C1.
What is the InChIKey of 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is PJBMDUYQPXHCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-9-6-4-3-5-8(7-9)10-2/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine?
3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 141.21 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 118230340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).