7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine

C9H17NO — CID 15453854

IUPAC7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCOC1=NCC(C)CC(C)C1
InChIInChI=1S/C9H17NO/c1-7-4-8(2)6-10-9(5-7)11-3/h7-8H,4-6H2,1-3H3
InChIKeyCKEGURYEHOCTSX-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.10
Rot. Bonds

About 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine

7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 15453854) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID15453854
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCOC1=NCC(C)CC(C)C1
InChIInChI=1S/C9H17NO/c1-7-4-8(2)6-10-9(5-7)11-3/h7-8H,4-6H2,1-3H3
InChIKeyCKEGURYEHOCTSX-UHFFFAOYSA-N
XLogP2.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine (CID 15453854) is 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine is COC1=NCC(C)CC(C)C1.
What is the InChIKey of 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is CKEGURYEHOCTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-7-4-8(2)6-10-9(5-7)11-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine?
7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 155.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,5-dimethyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 15453854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).