5-methyl-2,3,4,5-tetrahydro-1H-azepine

C7H13N — CID 59397755

IUPAC5-methyl-2,3,4,5-tetrahydro-1H-azepine
SMILESCC1C=CNCCC1
InChIInChI=1S/C7H13N/c1-7-3-2-5-8-6-4-7/h4,6-8H,2-3,5H2,1H3
InChIKeyDZNDLEIOTIHWGR-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.52
Rot. Bonds

About 5-methyl-2,3,4,5-tetrahydro-1H-azepine

5-methyl-2,3,4,5-tetrahydro-1H-azepine (PubChem CID 59397755) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 5-methyl-2,3,4,5-tetrahydro-1H-azepine.

Molecular Properties

Compound Name5-methyl-2,3,4,5-tetrahydro-1H-azepine
PubChem CID59397755
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name5-methyl-2,3,4,5-tetrahydro-1H-azepine
SMILESCC1C=CNCCC1
InChIInChI=1S/C7H13N/c1-7-3-2-5-8-6-4-7/h4,6-8H,2-3,5H2,1H3
InChIKeyDZNDLEIOTIHWGR-UHFFFAOYSA-N
XLogP1.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,4,5-tetrahydro-1H-azepine?
The IUPAC name of 5-methyl-2,3,4,5-tetrahydro-1H-azepine (CID 59397755) is 5-methyl-2,3,4,5-tetrahydro-1H-azepine.
What is the SMILES notation for 5-methyl-2,3,4,5-tetrahydro-1H-azepine?
The canonical SMILES for 5-methyl-2,3,4,5-tetrahydro-1H-azepine is CC1C=CNCCC1.
What is the InChIKey of 5-methyl-2,3,4,5-tetrahydro-1H-azepine?
The InChIKey is DZNDLEIOTIHWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-7-3-2-5-8-6-4-7/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 5-methyl-2,3,4,5-tetrahydro-1H-azepine?
5-methyl-2,3,4,5-tetrahydro-1H-azepine has a molecular weight of 111.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,4,5-tetrahydro-1H-azepine is sourced from PubChem (CID 59397755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).