7-propyl-3,4,5,6-tetrahydro-2H-azepine

C9H17N — CID 574040

IUPAC7-propyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCCCC1=NCCCCC1
InChIInChI=1S/C9H17N/c1-2-6-9-7-4-3-5-8-10-9/h2-8H2,1H3
InChIKeyDISBXVDIRAPUER-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.80
Rot. Bonds2

About 7-propyl-3,4,5,6-tetrahydro-2H-azepine

7-propyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 574040) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 7-propyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-propyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID574040
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name7-propyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCCCC1=NCCCCC1
InChIInChI=1S/C9H17N/c1-2-6-9-7-4-3-5-8-10-9/h2-8H2,1H3
InChIKeyDISBXVDIRAPUER-UHFFFAOYSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-propyl-3,4,5,6-tetrahydro-2H-azepine (CID 574040) is 7-propyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-propyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-propyl-3,4,5,6-tetrahydro-2H-azepine is CCCC1=NCCCCC1.
What is the InChIKey of 7-propyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is DISBXVDIRAPUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-2-6-9-7-4-3-5-8-10-9/h2-8H2,1H3.
What are the key properties of 7-propyl-3,4,5,6-tetrahydro-2H-azepine?
7-propyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 139.24 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 574040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).