4,4-dimethylazepine

C8H11N — CID 91225310

IUPAC4,4-dimethylazepine
SMILESCC1(C)C=CC=NC=C1
InChIInChI=1S/C8H11N/c1-8(2)4-3-6-9-7-5-8/h3-7H,1-2H3
InChIKeyPULNFUUKJPBQLR-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.17
Rot. Bonds

About 4,4-dimethylazepine

4,4-dimethylazepine (PubChem CID 91225310) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 4,4-dimethylazepine.

Molecular Properties

Compound Name4,4-dimethylazepine
PubChem CID91225310
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name4,4-dimethylazepine
SMILESCC1(C)C=CC=NC=C1
InChIInChI=1S/C8H11N/c1-8(2)4-3-6-9-7-5-8/h3-7H,1-2H3
InChIKeyPULNFUUKJPBQLR-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 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 ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylazepine?
The IUPAC name of 4,4-dimethylazepine (CID 91225310) is 4,4-dimethylazepine.
What is the SMILES notation for 4,4-dimethylazepine?
The canonical SMILES for 4,4-dimethylazepine is CC1(C)C=CC=NC=C1.
What is the InChIKey of 4,4-dimethylazepine?
The InChIKey is PULNFUUKJPBQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-8(2)4-3-6-9-7-5-8/h3-7H,1-2H3.
What are the key properties of 4,4-dimethylazepine?
4,4-dimethylazepine has a molecular weight of 121.18 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylazepine is sourced from PubChem (CID 91225310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).