6,6,7-trimethyl-2,3,4,5-tetrahydroazepine

C9H17N — CID 134923946

IUPAC6,6,7-trimethyl-2,3,4,5-tetrahydroazepine
SMILESCC1=NCCCCC1(C)C
InChIInChI=1S/C9H17N/c1-8-9(2,3)6-4-5-7-10-8/h4-7H2,1-3H3
InChIKeyZADAQPOAVOVRFM-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.66
Rot. Bonds

About 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine

6,6,7-trimethyl-2,3,4,5-tetrahydroazepine (PubChem CID 134923946) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name6,6,7-trimethyl-2,3,4,5-tetrahydroazepine
PubChem CID134923946
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name6,6,7-trimethyl-2,3,4,5-tetrahydroazepine
SMILESCC1=NCCCCC1(C)C
InChIInChI=1S/C9H17N/c1-8-9(2,3)6-4-5-7-10-8/h4-7H2,1-3H3
InChIKeyZADAQPOAVOVRFM-UHFFFAOYSA-N
XLogP2.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine?
The IUPAC name of 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine (CID 134923946) is 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine is CC1=NCCCCC1(C)C.
What is the InChIKey of 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine?
The InChIKey is ZADAQPOAVOVRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-8-9(2,3)6-4-5-7-10-8/h4-7H2,1-3H3.
What are the key properties of 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine?
6,6,7-trimethyl-2,3,4,5-tetrahydroazepine has a molecular weight of 139.24 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7-trimethyl-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 134923946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).