3-methyl-2,3,4,7-tetrahydro-1H-azepine

C7H13N — CID 70331266

IUPAC3-methyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCC1CC=CCNC1
InChIInChI=1S/C7H13N/c1-7-4-2-3-5-8-6-7/h2-3,7-8H,4-6H2,1H3
InChIKeyNXQUWHYJKXMYDD-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.17
Rot. Bonds

About 3-methyl-2,3,4,7-tetrahydro-1H-azepine

3-methyl-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 70331266) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 3-methyl-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name3-methyl-2,3,4,7-tetrahydro-1H-azepine
PubChem CID70331266
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name3-methyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCC1CC=CCNC1
InChIInChI=1S/C7H13N/c1-7-4-2-3-5-8-6-7/h2-3,7-8H,4-6H2,1H3
InChIKeyNXQUWHYJKXMYDD-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methyl-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 3-methyl-2,3,4,7-tetrahydro-1H-azepine (CID 70331266) is 3-methyl-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 3-methyl-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 3-methyl-2,3,4,7-tetrahydro-1H-azepine is CC1CC=CCNC1.
What is the InChIKey of 3-methyl-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is NXQUWHYJKXMYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-7-4-2-3-5-8-6-7/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 3-methyl-2,3,4,7-tetrahydro-1H-azepine?
3-methyl-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 111.19 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 70331266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).