1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane

C14H29NO — CID 143684213

IUPAC1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane
SMILESCC.CCCCN1CCCC=CC1COC
InChIInChI=1S/C12H23NO.C2H6/c1-3-4-9-13-10-7-5-6-8-12(13)11-14-2;1-2/h6,8,12H,3-5,7,9-11H2,1-2H3;1-2H3
InChIKeyOYMFJKAXPCWMNL-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.48
Rot. Bonds5

About 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane

1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane (PubChem CID 143684213) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane.

Molecular Properties

Compound Name1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane
PubChem CID143684213
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Name1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane
SMILESCC.CCCCN1CCCC=CC1COC
InChIInChI=1S/C12H23NO.C2H6/c1-3-4-9-13-10-7-5-6-8-12(13)11-14-2;1-2/h6,8,12H,3-5,7,9-11H2,1-2H3;1-2H3
InChIKeyOYMFJKAXPCWMNL-UHFFFAOYSA-N
XLogP3.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.48
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-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane?
The IUPAC name of 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane (CID 143684213) is 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane.
What is the SMILES notation for 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane?
The canonical SMILES for 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane is CC.CCCCN1CCCC=CC1COC.
What is the InChIKey of 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane?
The InChIKey is OYMFJKAXPCWMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C2H6/c1-3-4-9-13-10-7-5-6-8-12(13)11-14-2;1-2/h6,8,12H,3-5,7,9-11H2,1-2H3;1-2H3.
What are the key properties of 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane?
1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane has a molecular weight of 227.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-(methoxymethyl)-2,3,4,7-tetrahydroazepine;ethane is sourced from PubChem (CID 143684213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).