2-(1,3-diazinan-1-yl)-3H-azepine

C10H15N3 — CID 91092533

IUPAC2-(1,3-diazinan-1-yl)-3H-azepine
SMILESC1=CCC(N2CCCNC2)=NC=C1
InChIInChI=1S/C10H15N3/c1-2-5-10(12-7-3-1)13-8-4-6-11-9-13/h1-3,7,11H,4-6,8-9H2
InChIKeyUVNHTPAGHUNSJC-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.11
Rot. Bonds

About 2-(1,3-diazinan-1-yl)-3H-azepine

2-(1,3-diazinan-1-yl)-3H-azepine (PubChem CID 91092533) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(1,3-diazinan-1-yl)-3H-azepine.

Molecular Properties

Compound Name2-(1,3-diazinan-1-yl)-3H-azepine
PubChem CID91092533
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name2-(1,3-diazinan-1-yl)-3H-azepine
SMILESC1=CCC(N2CCCNC2)=NC=C1
InChIInChI=1S/C10H15N3/c1-2-5-10(12-7-3-1)13-8-4-6-11-9-13/h1-3,7,11H,4-6,8-9H2
InChIKeyUVNHTPAGHUNSJC-UHFFFAOYSA-N
XLogP1.11
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperazin-1-yl-3H-azepine
CID 57155137

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazinan-1-yl)-3H-azepine?
The IUPAC name of 2-(1,3-diazinan-1-yl)-3H-azepine (CID 91092533) is 2-(1,3-diazinan-1-yl)-3H-azepine.
What is the SMILES notation for 2-(1,3-diazinan-1-yl)-3H-azepine?
The canonical SMILES for 2-(1,3-diazinan-1-yl)-3H-azepine is C1=CCC(N2CCCNC2)=NC=C1.
What is the InChIKey of 2-(1,3-diazinan-1-yl)-3H-azepine?
The InChIKey is UVNHTPAGHUNSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-2-5-10(12-7-3-1)13-8-4-6-11-9-13/h1-3,7,11H,4-6,8-9H2.
What are the key properties of 2-(1,3-diazinan-1-yl)-3H-azepine?
2-(1,3-diazinan-1-yl)-3H-azepine has a molecular weight of 177.25 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazinan-1-yl)-3H-azepine is sourced from PubChem (CID 91092533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).