(4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine

C10H17NO2 — CID 130223387

IUPAC(4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine
SMILESCOCCOC1=NCC[C@H](C)C=C1
InChIInChI=1S/C10H17NO2/c1-9-3-4-10(11-6-5-9)13-8-7-12-2/h3-4,9H,5-8H2,1-2H3/t9-/m1/s1
InChIKeyJGQARMPCFUOBII-SECBINFHSA-N
MW183.25 g/mol
LogP1.64
Rot. Bonds3

About (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine

(4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine (PubChem CID 130223387) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name(4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine
PubChem CID130223387
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine
SMILESCOCCOC1=NCC[C@H](C)C=C1
InChIInChI=1S/C10H17NO2/c1-9-3-4-10(11-6-5-9)13-8-7-12-2/h3-4,9H,5-8H2,1-2H3/t9-/m1/s1
InChIKeyJGQARMPCFUOBII-SECBINFHSA-N
XLogP1.64
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine?
The IUPAC name of (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine (CID 130223387) is (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine?
The canonical SMILES for (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine is COCCOC1=NCC[C@H](C)C=C1.
What is the InChIKey of (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine?
The InChIKey is JGQARMPCFUOBII-SECBINFHSA-N. The full InChI is InChI=1S/C10H17NO2/c1-9-3-4-10(11-6-5-9)13-8-7-12-2/h3-4,9H,5-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine?
(4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine has a molecular weight of 183.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(2-methoxyethoxy)-4-methyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 130223387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).