5-ethyl-2-methyl-4H-azepine;toluene

C16H21N — CID 143728203

IUPAC5-ethyl-2-methyl-4H-azepine;toluene
SMILESCCC1=CC=NC(C)=CC1.Cc1ccccc1
InChIInChI=1S/C9H13N.C7H8/c1-3-9-5-4-8(2)10-7-6-9;1-7-5-3-2-4-6-7/h4,6-7H,3,5H2,1-2H3;2-6H,1H3
InChIKeyPHPQAWCXGHIMFI-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.70
Rot. Bonds1

About 5-ethyl-2-methyl-4H-azepine;toluene

5-ethyl-2-methyl-4H-azepine;toluene (PubChem CID 143728203) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 5-ethyl-2-methyl-4H-azepine;toluene.

Molecular Properties

Compound Name5-ethyl-2-methyl-4H-azepine;toluene
PubChem CID143728203
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name5-ethyl-2-methyl-4H-azepine;toluene
SMILESCCC1=CC=NC(C)=CC1.Cc1ccccc1
InChIInChI=1S/C9H13N.C7H8/c1-3-9-5-4-8(2)10-7-6-9;1-7-5-3-2-4-6-7/h4,6-7H,3,5H2,1-2H3;2-6H,1H3
InChIKeyPHPQAWCXGHIMFI-UHFFFAOYSA-N
XLogP4.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-4H-azepine;toluene?
The IUPAC name of 5-ethyl-2-methyl-4H-azepine;toluene (CID 143728203) is 5-ethyl-2-methyl-4H-azepine;toluene.
What is the SMILES notation for 5-ethyl-2-methyl-4H-azepine;toluene?
The canonical SMILES for 5-ethyl-2-methyl-4H-azepine;toluene is CCC1=CC=NC(C)=CC1.Cc1ccccc1.
What is the InChIKey of 5-ethyl-2-methyl-4H-azepine;toluene?
The InChIKey is PHPQAWCXGHIMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C7H8/c1-3-9-5-4-8(2)10-7-6-9;1-7-5-3-2-4-6-7/h4,6-7H,3,5H2,1-2H3;2-6H,1H3.
What are the key properties of 5-ethyl-2-methyl-4H-azepine;toluene?
5-ethyl-2-methyl-4H-azepine;toluene has a molecular weight of 227.35 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-4H-azepine;toluene is sourced from PubChem (CID 143728203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).