1,3-dimethylazepine

C8H11N — CID 66910947

IUPAC1,3-dimethylazepine
SMILESCC1=CN(C)C=CC=C1
InChIInChI=1S/C8H11N/c1-8-5-3-4-6-9(2)7-8/h3-7H,1-2H3
InChIKeyMDAYDUTUCACRNH-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.91
Rot. Bonds

About 1,3-dimethylazepine

1,3-dimethylazepine (PubChem CID 66910947) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 1,3-dimethylazepine.

Molecular Properties

Compound Name1,3-dimethylazepine
PubChem CID66910947
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name1,3-dimethylazepine
SMILESCC1=CN(C)C=CC=C1
InChIInChI=1S/C8H11N/c1-8-5-3-4-6-9(2)7-8/h3-7H,1-2H3
InChIKeyMDAYDUTUCACRNH-UHFFFAOYSA-N
XLogP1.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazepine?
The IUPAC name of 1,3-dimethylazepine (CID 66910947) is 1,3-dimethylazepine.
What is the SMILES notation for 1,3-dimethylazepine?
The canonical SMILES for 1,3-dimethylazepine is CC1=CN(C)C=CC=C1.
What is the InChIKey of 1,3-dimethylazepine?
The InChIKey is MDAYDUTUCACRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-8-5-3-4-6-9(2)7-8/h3-7H,1-2H3.
What are the key properties of 1,3-dimethylazepine?
1,3-dimethylazepine has a molecular weight of 121.18 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylazepine is sourced from PubChem (CID 66910947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).