2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine

C13H21NO — CID 174247184

IUPAC2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine
SMILESCCC(C)(CCOC)C1=CC=CC=CN1
InChIInChI=1S/C13H21NO/c1-4-13(2,9-11-15-3)12-8-6-5-7-10-14-12/h5-8,10,14H,4,9,11H2,1-3H3
InChIKeyHHLHLHCYMNJFAK-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.00
Rot. Bonds5

About 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine

2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine (PubChem CID 174247184) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine.

Molecular Properties

Compound Name2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine
PubChem CID174247184
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine
SMILESCCC(C)(CCOC)C1=CC=CC=CN1
InChIInChI=1S/C13H21NO/c1-4-13(2,9-11-15-3)12-8-6-5-7-10-14-12/h5-8,10,14H,4,9,11H2,1-3H3
InChIKeyHHLHLHCYMNJFAK-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine?
The IUPAC name of 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine (CID 174247184) is 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine.
What is the SMILES notation for 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine?
The canonical SMILES for 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine is CCC(C)(CCOC)C1=CC=CC=CN1.
What is the InChIKey of 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine?
The InChIKey is HHLHLHCYMNJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-13(2,9-11-15-3)12-8-6-5-7-10-14-12/h5-8,10,14H,4,9,11H2,1-3H3.
What are the key properties of 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine?
2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine has a molecular weight of 207.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-3-methylpentan-3-yl)-1H-azepine is sourced from PubChem (CID 174247184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).