2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide

C8H13BrN2O2 — CID 63681268

IUPAC2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(CCC#N)C(=O)CBr
InChIInChI=1S/C8H13BrN2O2/c1-13-6-5-11(4-2-3-10)8(12)7-9/h2,4-7H2,1H3
InChIKeyLRUKIVQFMHMZLN-UHFFFAOYSA-N
MW249.11 g/mol
LogP0.77
Rot. Bonds6

About 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide

2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide (PubChem CID 63681268) has the molecular formula C8H13BrN2O2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
PubChem CID63681268
Molecular FormulaC8H13BrN2O2
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Name2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(CCC#N)C(=O)CBr
InChIInChI=1S/C8H13BrN2O2/c1-13-6-5-11(4-2-3-10)8(12)7-9/h2,4-7H2,1H3
InChIKeyLRUKIVQFMHMZLN-UHFFFAOYSA-N
XLogP0.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,4-dimethylpentanamide
CID 113239763
1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
N-(2-cyanoethyl)-4-ethoxy-N-(2-methoxyethyl)butanamide
CID 78927188
N-(2-cyanoethyl)-N-(2-methoxyethyl)nonanamide
CID 63237477
2-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)acetamide
CID 63678594
5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 63285346
3-amino-N-(2-cyanoethyl)-2-methoxy-N-(2-methoxyethyl)propanamide
CID 106112850
N-(2-cyanoethyl)-N-ethyl-3-methoxypropanamide
CID 62589868
N,N,N',N'-tetrakis(2-cyanoethyl)butanediamide
CID 15084880
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
2-amino-N-(2-cyanoethyl)-3-methoxy-N-(2-methoxyethyl)propanamide
CID 81088238
1-[2-[2-cyanoethyl(2-methoxyethyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63285133

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide (CID 63681268) is 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide is COCCN(CCC#N)C(=O)CBr.
What is the InChIKey of 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is LRUKIVQFMHMZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O2/c1-13-6-5-11(4-2-3-10)8(12)7-9/h2,4-7H2,1H3.
What are the key properties of 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide?
2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 249.11 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 63681268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).