2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide

C13H18N4O — CID 79607579

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide
SMILESN#CCN(CC#N)C(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C13H18N4O/c14-3-5-17(6-4-15)13(18)9-10-7-11-1-2-12(8-10)16-11/h10-12,16H,1-2,5-9H2
InChIKeyWOLAJOYLKXKILI-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.78
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide

2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide (PubChem CID 79607579) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide
PubChem CID79607579
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide
SMILESN#CCN(CC#N)C(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C13H18N4O/c14-3-5-17(6-4-15)13(18)9-10-7-11-1-2-12(8-10)16-11/h10-12,16H,1-2,5-9H2
InChIKeyWOLAJOYLKXKILI-UHFFFAOYSA-N
XLogP0.78
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-(cyclopropylmethyl)amino]acetic acid
CID 79607022
N,N-bis(cyanomethyl)-2-piperidin-3-ylacetamide
CID 62675226
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(cyclopropylmethyl)-N-propylacetamide;hydrochloride
CID 119676711
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-methylamino]acetic acid
CID 79607520
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 79615177
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(cyclopentylmethyl)-N-methylacetamide;hydrochloride
CID 119759233
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119744167
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylacetamide
CID 105417599
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 79607861
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(dimethylamino)propyl]-N-methylacetamide
CID 79615612
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-cyclooctyl-N-methylacetamide;hydrochloride
CID 119763862
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-pentylacetamide
CID 79607336

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide (CID 79607579) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide is N#CCN(CC#N)C(=O)CC1CC2CCC(C1)N2.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide?
The InChIKey is WOLAJOYLKXKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-3-5-17(6-4-15)13(18)9-10-7-11-1-2-12(8-10)16-11/h10-12,16H,1-2,5-9H2.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide has a molecular weight of 246.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide is sourced from PubChem (CID 79607579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).