6-butoxy-2-methyl-3H-azepine

C11H17NO — CID 132577140

IUPAC6-butoxy-2-methyl-3H-azepine
SMILESCCCCOC1=CN=C(C)CC=C1
InChIInChI=1S/C11H17NO/c1-3-4-8-13-11-7-5-6-10(2)12-9-11/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyATXVNWCQVLACBN-UHFFFAOYSA-N
MW179.26 g/mol
LogP3.07
Rot. Bonds4

About 6-butoxy-2-methyl-3H-azepine

6-butoxy-2-methyl-3H-azepine (PubChem CID 132577140) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 6-butoxy-2-methyl-3H-azepine.

Molecular Properties

Compound Name6-butoxy-2-methyl-3H-azepine
PubChem CID132577140
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name6-butoxy-2-methyl-3H-azepine
SMILESCCCCOC1=CN=C(C)CC=C1
InChIInChI=1S/C11H17NO/c1-3-4-8-13-11-7-5-6-10(2)12-9-11/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyATXVNWCQVLACBN-UHFFFAOYSA-N
XLogP3.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-butoxy-2-methyl-3H-azepine?
The IUPAC name of 6-butoxy-2-methyl-3H-azepine (CID 132577140) is 6-butoxy-2-methyl-3H-azepine.
What is the SMILES notation for 6-butoxy-2-methyl-3H-azepine?
The canonical SMILES for 6-butoxy-2-methyl-3H-azepine is CCCCOC1=CN=C(C)CC=C1.
What is the InChIKey of 6-butoxy-2-methyl-3H-azepine?
The InChIKey is ATXVNWCQVLACBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-8-13-11-7-5-6-10(2)12-9-11/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of 6-butoxy-2-methyl-3H-azepine?
6-butoxy-2-methyl-3H-azepine has a molecular weight of 179.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-methyl-3H-azepine is sourced from PubChem (CID 132577140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).