2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile

C8H14N4 — CID 21985

IUPAC2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile
SMILESCN(CC#N)CCN(C)CC#N
InChIInChI=1S/C8H14N4/c1-11(5-3-9)7-8-12(2)6-4-10/h5-8H2,1-2H3
InChIKeyXIRHPUATWAYWSH-UHFFFAOYSA-N
MW166.23 g/mol
LogP-0.10
Rot. Bonds5

About 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile

2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile (PubChem CID 21985) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile
PubChem CID21985
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile
SMILESCN(CC#N)CCN(C)CC#N
InChIInChI=1S/C8H14N4/c1-11(5-3-9)7-8-12(2)6-4-10/h5-8H2,1-2H3
InChIKeyXIRHPUATWAYWSH-UHFFFAOYSA-N
XLogP-0.10
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hexamethyltriethylenetetramine
CID 76509
(Ethylenedinitrilo)tetraacetonitrile
CID 21984
Tris(2-(dimethylamino)ethyl)amine
CID 263094
Acetonitrile, 2,2',2'',2'''-(((cyanomethyl)imino)bis(2,1-ethanediylnitrilo))tetrakis-
CID 314173
1,4,7,10-Tetramethyl-1,4,7,10-tetraazacyclododecane
CID 3059283
2-[4,7,10-Tris(cyanomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetonitrile
CID 384585
1,4-Piperazinediacetonitrile
CID 258199
2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile
CID 15077390
3-[2-(2-Cyanoethyl-methyl-amino)ethyl-methyl-amino]propanenitrile
CID 221551
2-[2-(Dimethylamino)ethyl-methylamino]acetonitrile
CID 61899955
2-isocyano-N,N-bis(2-isocyanoethyl)ethanamine
CID 101946286
Diethyl(2-isocyanoethyl)amine
CID 4234060

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile?
The IUPAC name of 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile (CID 21985) is 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile?
The canonical SMILES for 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile is CN(CC#N)CCN(C)CC#N.
What is the InChIKey of 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile?
The InChIKey is XIRHPUATWAYWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-11(5-3-9)7-8-12(2)6-4-10/h5-8H2,1-2H3.
What are the key properties of 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile?
2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile has a molecular weight of 166.23 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile is sourced from PubChem (CID 21985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).