1-methyl-2,3,4,5-tetrahydroazepine

C7H13N — CID 20763138

IUPAC1-methyl-2,3,4,5-tetrahydroazepine
SMILESCN1C=CCCCC1
InChIInChI=1S/C7H13N/c1-8-6-4-2-3-5-7-8/h4,6H,2-3,5,7H2,1H3
InChIKeyYEBKWLIJYWVGHY-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.62
Rot. Bonds

About 1-methyl-2,3,4,5-tetrahydroazepine

1-methyl-2,3,4,5-tetrahydroazepine (PubChem CID 20763138) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 1-methyl-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name1-methyl-2,3,4,5-tetrahydroazepine
PubChem CID20763138
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name1-methyl-2,3,4,5-tetrahydroazepine
SMILESCN1C=CCCCC1
InChIInChI=1S/C7H13N/c1-8-6-4-2-3-5-7-8/h4,6H,2-3,5,7H2,1H3
InChIKeyYEBKWLIJYWVGHY-UHFFFAOYSA-N
XLogP1.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,5-tetrahydroazepine?
The IUPAC name of 1-methyl-2,3,4,5-tetrahydroazepine (CID 20763138) is 1-methyl-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 1-methyl-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 1-methyl-2,3,4,5-tetrahydroazepine is CN1C=CCCCC1.
What is the InChIKey of 1-methyl-2,3,4,5-tetrahydroazepine?
The InChIKey is YEBKWLIJYWVGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-8-6-4-2-3-5-7-8/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 1-methyl-2,3,4,5-tetrahydroazepine?
1-methyl-2,3,4,5-tetrahydroazepine has a molecular weight of 111.19 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 20763138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).