2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane

C14H21N3O — CID 91323159

IUPAC2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane
SMILESCC.CCNCOC(C#N)N=Cc1ccccc1
InChIInChI=1S/C12H15N3O.C2H6/c1-2-14-10-16-12(8-13)15-9-11-6-4-3-5-7-11;1-2/h3-7,9,12,14H,2,10H2,1H3;1-2H3
InChIKeyABTBUJGMYYSYKK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.56
Rot. Bonds6

About 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane

2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane (PubChem CID 91323159) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane.

Molecular Properties

Compound Name2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane
PubChem CID91323159
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane
SMILESCC.CCNCOC(C#N)N=Cc1ccccc1
InChIInChI=1S/C12H15N3O.C2H6/c1-2-14-10-16-12(8-13)15-9-11-6-4-3-5-7-11;1-2/h3-7,9,12,14H,2,10H2,1H3;1-2H3
InChIKeyABTBUJGMYYSYKK-UHFFFAOYSA-N
XLogP2.56
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane?
The IUPAC name of 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane (CID 91323159) is 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane.
What is the SMILES notation for 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane?
The canonical SMILES for 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane is CC.CCNCOC(C#N)N=Cc1ccccc1.
What is the InChIKey of 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane?
The InChIKey is ABTBUJGMYYSYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.C2H6/c1-2-14-10-16-12(8-13)15-9-11-6-4-3-5-7-11;1-2/h3-7,9,12,14H,2,10H2,1H3;1-2H3.
What are the key properties of 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane?
2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane has a molecular weight of 247.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-2-(ethylaminomethoxy)acetonitrile;ethane is sourced from PubChem (CID 91323159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).