2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile

C8H14N4 — CID 155258251

IUPAC2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile
SMILESC=NCN1CCCN(CC#N)C1
InChIInChI=1S/C8H14N4/c1-10-7-12-5-2-4-11(8-12)6-3-9/h1-2,4-8H2
InChIKeyVPLZDWAWLKDZCZ-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.13
Rot. Bonds3

About 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile

2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile (PubChem CID 155258251) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile
PubChem CID155258251
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile
SMILESC=NCN1CCCN(CC#N)C1
InChIInChI=1S/C8H14N4/c1-10-7-12-5-2-4-11(8-12)6-3-9/h1-2,4-8H2
InChIKeyVPLZDWAWLKDZCZ-UHFFFAOYSA-N
XLogP0.13
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile (CID 155258251) is 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile is C=NCN1CCCN(CC#N)C1.
What is the InChIKey of 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile?
The InChIKey is VPLZDWAWLKDZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-10-7-12-5-2-4-11(8-12)6-3-9/h1-2,4-8H2.
What are the key properties of 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile?
2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile has a molecular weight of 166.23 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile is sourced from PubChem (CID 155258251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).