3,3,4-trimethyl-4,5-dihydroazepine

C9H15N — CID 144544228

IUPAC3,3,4-trimethyl-4,5-dihydroazepine
SMILESCC1CC=CN=CC1(C)C
InChIInChI=1S/C9H15N/c1-8-5-4-6-10-7-9(8,2)3/h4,6-8H,5H2,1-3H3
InChIKeyRPJLHNNDKJSRNN-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.64
Rot. Bonds

About 3,3,4-trimethyl-4,5-dihydroazepine

3,3,4-trimethyl-4,5-dihydroazepine (PubChem CID 144544228) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3,3,4-trimethyl-4,5-dihydroazepine.

Molecular Properties

Compound Name3,3,4-trimethyl-4,5-dihydroazepine
PubChem CID144544228
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3,3,4-trimethyl-4,5-dihydroazepine
SMILESCC1CC=CN=CC1(C)C
InChIInChI=1S/C9H15N/c1-8-5-4-6-10-7-9(8,2)3/h4,6-8H,5H2,1-3H3
InChIKeyRPJLHNNDKJSRNN-UHFFFAOYSA-N
XLogP2.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-4,5-dihydroazepine?
The IUPAC name of 3,3,4-trimethyl-4,5-dihydroazepine (CID 144544228) is 3,3,4-trimethyl-4,5-dihydroazepine.
What is the SMILES notation for 3,3,4-trimethyl-4,5-dihydroazepine?
The canonical SMILES for 3,3,4-trimethyl-4,5-dihydroazepine is CC1CC=CN=CC1(C)C.
What is the InChIKey of 3,3,4-trimethyl-4,5-dihydroazepine?
The InChIKey is RPJLHNNDKJSRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-8-5-4-6-10-7-9(8,2)3/h4,6-8H,5H2,1-3H3.
What are the key properties of 3,3,4-trimethyl-4,5-dihydroazepine?
3,3,4-trimethyl-4,5-dihydroazepine has a molecular weight of 137.23 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-4,5-dihydroazepine is sourced from PubChem (CID 144544228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).