2,3,4-trimethyl-4H-azepine

C9H13N — CID 123893221

IUPAC2,3,4-trimethyl-4H-azepine
SMILESCC1=C(C)C(C)C=CC=N1
InChIInChI=1S/C9H13N/c1-7-5-4-6-10-9(3)8(7)2/h4-7H,1-3H3
InChIKeyRPMKOODUWOZEOV-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.56
Rot. Bonds

About 2,3,4-trimethyl-4H-azepine

2,3,4-trimethyl-4H-azepine (PubChem CID 123893221) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,3,4-trimethyl-4H-azepine.

Molecular Properties

Compound Name2,3,4-trimethyl-4H-azepine
PubChem CID123893221
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,3,4-trimethyl-4H-azepine
SMILESCC1=C(C)C(C)C=CC=N1
InChIInChI=1S/C9H13N/c1-7-5-4-6-10-9(3)8(7)2/h4-7H,1-3H3
InChIKeyRPMKOODUWOZEOV-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 2,3,4-trimethyl-4H-azepine?
The IUPAC name of 2,3,4-trimethyl-4H-azepine (CID 123893221) is 2,3,4-trimethyl-4H-azepine.
What is the SMILES notation for 2,3,4-trimethyl-4H-azepine?
The canonical SMILES for 2,3,4-trimethyl-4H-azepine is CC1=C(C)C(C)C=CC=N1.
What is the InChIKey of 2,3,4-trimethyl-4H-azepine?
The InChIKey is RPMKOODUWOZEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-5-4-6-10-9(3)8(7)2/h4-7H,1-3H3.
What are the key properties of 2,3,4-trimethyl-4H-azepine?
2,3,4-trimethyl-4H-azepine 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 2,3,4-trimethyl-4H-azepine is sourced from PubChem (CID 123893221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).