2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile

C12H21N3O — CID 63740061

IUPAC2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile
SMILESN#CC(C1CCCOC1)N1CCCNCC1
InChIInChI=1S/C12H21N3O/c13-9-12(11-3-1-8-16-10-11)15-6-2-4-14-5-7-15/h11-12,14H,1-8,10H2
InChIKeyADPNGDGCEKJAPU-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.60
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile

2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile (PubChem CID 63740061) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile
PubChem CID63740061
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile
SMILESN#CC(C1CCCOC1)N1CCCNCC1
InChIInChI=1S/C12H21N3O/c13-9-12(11-3-1-8-16-10-11)15-6-2-4-14-5-7-15/h11-12,14H,1-8,10H2
InChIKeyADPNGDGCEKJAPU-UHFFFAOYSA-N
XLogP0.60
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile (CID 63740061) is 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile is N#CC(C1CCCOC1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile?
The InChIKey is ADPNGDGCEKJAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c13-9-12(11-3-1-8-16-10-11)15-6-2-4-14-5-7-15/h11-12,14H,1-8,10H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile?
2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile has a molecular weight of 223.32 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(oxan-3-yl)acetonitrile is sourced from PubChem (CID 63740061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).