2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile

C8H13N3O2 — CID 66222758

IUPAC2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile
SMILESCOC(CN(CC#N)CC#N)OC
InChIInChI=1S/C8H13N3O2/c1-12-8(13-2)7-11(5-3-9)6-4-10/h8H,5-7H2,1-2H3
InChIKeyJNJQIIOOGMASMX-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.05
Rot. Bonds6

About 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile

2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile (PubChem CID 66222758) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile
PubChem CID66222758
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile
SMILESCOC(CN(CC#N)CC#N)OC
InChIInChI=1S/C8H13N3O2/c1-12-8(13-2)7-11(5-3-9)6-4-10/h8H,5-7H2,1-2H3
InChIKeyJNJQIIOOGMASMX-UHFFFAOYSA-N
XLogP-0.05
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2,2-dimethoxyethanamine
CID 21281611
2-[cyanomethyl-[(2R)-2-hydroxypropyl]amino]acetonitrile
CID 106932699
CID 172716670
CID 172716670
2-[2,2-dimethoxyethyl(2-hydroxyethyl)amino]ethanol
CID 66222761
2-[(2-amino-2-oxoethyl)-(2,2-dimethoxyethyl)amino]acetamide
CID 66222350
N-(2,2-dimethoxyethyl)-N-methylbutan-2-amine
CID 66223820
2-[2-[cyanomethyl(ethyl)amino]ethyl-ethylamino]acetonitrile
CID 119089961
2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile
CID 81137106
2-[2,2-dimethoxyethyl(propyl)amino]-N,N-dimethylacetamide
CID 66221703
2-(2,2-dimethoxyethyl)propanedinitrile
CID 11008134
2-[cyanomethyl(pentyl)amino]acetonitrile
CID 88709029
N-(2,2-dimethoxyethyl)-N-methylpentan-3-amine
CID 66221244

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile (CID 66222758) is 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile is COC(CN(CC#N)CC#N)OC.
What is the InChIKey of 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile?
The InChIKey is JNJQIIOOGMASMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-12-8(13-2)7-11(5-3-9)6-4-10/h8H,5-7H2,1-2H3.
What are the key properties of 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile?
2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile has a molecular weight of 183.21 g/mol, XLogP of -0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(2,2-dimethoxyethyl)amino]acetonitrile is sourced from PubChem (CID 66222758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).