1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane

C12H25N3 — CID 2737251

IUPAC1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane
SMILESC1CCN(CCCN2CCCNCC2)C1
InChIInChI=1S/C12H25N3/c1-2-8-14(7-1)10-4-11-15-9-3-5-13-6-12-15/h13H,1-12H2
InChIKeyMGOANZSZEXTOLW-UHFFFAOYSA-N
MW211.35 g/mol
LogP0.77
Rot. Bonds4

About 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane

1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane (PubChem CID 2737251) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane
PubChem CID2737251
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane
SMILESC1CCN(CCCN2CCCNCC2)C1
InChIInChI=1S/C12H25N3/c1-2-8-14(7-1)10-4-11-15-9-3-5-13-6-12-15/h13H,1-12H2
InChIKeyMGOANZSZEXTOLW-UHFFFAOYSA-N
XLogP0.77
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane?
The IUPAC name of 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane (CID 2737251) is 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane is C1CCN(CCCN2CCCNCC2)C1.
What is the InChIKey of 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane?
The InChIKey is MGOANZSZEXTOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-2-8-14(7-1)10-4-11-15-9-3-5-13-6-12-15/h13H,1-12H2.
What are the key properties of 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane?
1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane has a molecular weight of 211.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane is sourced from PubChem (CID 2737251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).