1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine

C12H22N2 — CID 91366557

IUPAC1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine
SMILESC1=CCN(C2CCCCCN2)CCC1
InChIInChI=1S/C12H22N2/c1-2-7-11-14(10-6-1)12-8-4-3-5-9-13-12/h1,6,12-13H,2-5,7-11H2
InChIKeyGYLBEBOBLKASMC-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.13
Rot. Bonds1

About 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine

1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine (PubChem CID 91366557) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine
PubChem CID91366557
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine
SMILESC1=CCN(C2CCCCCN2)CCC1
InChIInChI=1S/C12H22N2/c1-2-7-11-14(10-6-1)12-8-4-3-5-9-13-12/h1,6,12-13H,2-5,7-11H2
InChIKeyGYLBEBOBLKASMC-UHFFFAOYSA-N
XLogP2.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine (CID 91366557) is 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine is C1=CCN(C2CCCCCN2)CCC1.
What is the InChIKey of 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine?
The InChIKey is GYLBEBOBLKASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-2-7-11-14(10-6-1)12-8-4-3-5-9-13-12/h1,6,12-13H,2-5,7-11H2.
What are the key properties of 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine?
1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine has a molecular weight of 194.32 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 91366557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).