3,3,7-trimethyl-1,2-dihydroazepine

C9H15N — CID 129170627

IUPAC3,3,7-trimethyl-1,2-dihydroazepine
SMILESCC1=CC=CC(C)(C)CN1
InChIInChI=1S/C9H15N/c1-8-5-4-6-9(2,3)7-10-8/h4-6,10H,7H2,1-3H3
InChIKeyZXOXOBOVQDSDCX-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.08
Rot. Bonds

About 3,3,7-trimethyl-1,2-dihydroazepine

3,3,7-trimethyl-1,2-dihydroazepine (PubChem CID 129170627) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3,3,7-trimethyl-1,2-dihydroazepine.

Molecular Properties

Compound Name3,3,7-trimethyl-1,2-dihydroazepine
PubChem CID129170627
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3,3,7-trimethyl-1,2-dihydroazepine
SMILESCC1=CC=CC(C)(C)CN1
InChIInChI=1S/C9H15N/c1-8-5-4-6-9(2,3)7-10-8/h4-6,10H,7H2,1-3H3
InChIKeyZXOXOBOVQDSDCX-UHFFFAOYSA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1,2-dihydroazepine?
The IUPAC name of 3,3,7-trimethyl-1,2-dihydroazepine (CID 129170627) is 3,3,7-trimethyl-1,2-dihydroazepine.
What is the SMILES notation for 3,3,7-trimethyl-1,2-dihydroazepine?
The canonical SMILES for 3,3,7-trimethyl-1,2-dihydroazepine is CC1=CC=CC(C)(C)CN1.
What is the InChIKey of 3,3,7-trimethyl-1,2-dihydroazepine?
The InChIKey is ZXOXOBOVQDSDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-8-5-4-6-9(2,3)7-10-8/h4-6,10H,7H2,1-3H3.
What are the key properties of 3,3,7-trimethyl-1,2-dihydroazepine?
3,3,7-trimethyl-1,2-dihydroazepine has a molecular weight of 137.23 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1,2-dihydroazepine is sourced from PubChem (CID 129170627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).