4,4,5-trimethylazepine

C9H13N — CID 137453587

IUPAC4,4,5-trimethylazepine
SMILESCC1=CC=NC=CC1(C)C
InChIInChI=1S/C9H13N/c1-8-4-6-10-7-5-9(8,2)3/h4-7H,1-3H3
InChIKeyDRKNJAASGZIARI-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.56
Rot. Bonds

About 4,4,5-trimethylazepine

4,4,5-trimethylazepine (PubChem CID 137453587) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4,4,5-trimethylazepine.

Molecular Properties

Compound Name4,4,5-trimethylazepine
PubChem CID137453587
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4,4,5-trimethylazepine
SMILESCC1=CC=NC=CC1(C)C
InChIInChI=1S/C9H13N/c1-8-4-6-10-7-5-9(8,2)3/h4-7H,1-3H3
InChIKeyDRKNJAASGZIARI-UHFFFAOYSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylazepine?
The IUPAC name of 4,4,5-trimethylazepine (CID 137453587) is 4,4,5-trimethylazepine.
What is the SMILES notation for 4,4,5-trimethylazepine?
The canonical SMILES for 4,4,5-trimethylazepine is CC1=CC=NC=CC1(C)C.
What is the InChIKey of 4,4,5-trimethylazepine?
The InChIKey is DRKNJAASGZIARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-8-4-6-10-7-5-9(8,2)3/h4-7H,1-3H3.
What are the key properties of 4,4,5-trimethylazepine?
4,4,5-trimethylazepine has a molecular weight of 135.21 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylazepine is sourced from PubChem (CID 137453587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).