4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane

C15H25NO — CID 134365649

IUPAC4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane
SMILESCOC1(C2=CCCCC=C2)CCCN(C)CC1
InChIInChI=1S/C15H25NO/c1-16-12-7-10-15(17-2,11-13-16)14-8-5-3-4-6-9-14/h5,8-9H,3-4,6-7,10-13H2,1-2H3
InChIKeyJKHZGUAKRZIKLN-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.15
Rot. Bonds2

About 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane

4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane (PubChem CID 134365649) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane.

Molecular Properties

Compound Name4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane
PubChem CID134365649
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane
SMILESCOC1(C2=CCCCC=C2)CCCN(C)CC1
InChIInChI=1S/C15H25NO/c1-16-12-7-10-15(17-2,11-13-16)14-8-5-3-4-6-9-14/h5,8-9H,3-4,6-7,10-13H2,1-2H3
InChIKeyJKHZGUAKRZIKLN-UHFFFAOYSA-N
XLogP3.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane?
The IUPAC name of 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane (CID 134365649) is 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane.
What is the SMILES notation for 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane?
The canonical SMILES for 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane is COC1(C2=CCCCC=C2)CCCN(C)CC1.
What is the InChIKey of 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane?
The InChIKey is JKHZGUAKRZIKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-16-12-7-10-15(17-2,11-13-16)14-8-5-3-4-6-9-14/h5,8-9H,3-4,6-7,10-13H2,1-2H3.
What are the key properties of 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane?
4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane has a molecular weight of 235.37 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,6-dien-1-yl-4-methoxy-1-methylazepane is sourced from PubChem (CID 134365649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).