2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile

C9H16N2O — CID 134333915

IUPAC2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile
SMILESCC/C(=C\C(C)OC)NCC#N
InChIInChI=1S/C9H16N2O/c1-4-9(11-6-5-10)7-8(2)12-3/h7-8,11H,4,6H2,1-3H3/b9-7+
InChIKeyWRRLYABYQFWEML-VQHVLOKHSA-N
MW168.24 g/mol
LogP1.43
Rot. Bonds5

About 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile

2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile (PubChem CID 134333915) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile
PubChem CID134333915
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile
SMILESCC/C(=C\C(C)OC)NCC#N
InChIInChI=1S/C9H16N2O/c1-4-9(11-6-5-10)7-8(2)12-3/h7-8,11H,4,6H2,1-3H3/b9-7+
InChIKeyWRRLYABYQFWEML-VQHVLOKHSA-N
XLogP1.43
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile (CID 134333915) is 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile is CC/C(=C\C(C)OC)NCC#N.
What is the InChIKey of 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile?
The InChIKey is WRRLYABYQFWEML-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-9(11-6-5-10)7-8(2)12-3/h7-8,11H,4,6H2,1-3H3/b9-7+.
What are the key properties of 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile?
2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile has a molecular weight of 168.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-5-methoxyhex-3-en-3-yl]amino]acetonitrile is sourced from PubChem (CID 134333915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).