N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide

C9H15ClN2O — CID 5187828

IUPACN-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)N(CCC#N)C(=O)CCl
InChIInChI=1S/C9H15ClN2O/c1-9(2,3)12(6-4-5-11)8(13)7-10/h4,6-7H2,1-3H3
InChIKeyHGLCYLPLQAMKCX-UHFFFAOYSA-N
MW202.68 g/mol
LogP1.77
Rot. Bonds3

About N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide

N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide (PubChem CID 5187828) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide
PubChem CID5187828
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC NameN-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)N(CCC#N)C(=O)CCl
InChIInChI=1S/C9H15ClN2O/c1-9(2,3)12(6-4-5-11)8(13)7-10/h4,6-7H2,1-3H3
InChIKeyHGLCYLPLQAMKCX-UHFFFAOYSA-N
XLogP1.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 61038565
N-tert-butyl-N-(2-cyanoethyl)-2-methylbutanamide
CID 58434930
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 82102616
N-tert-butyl-2-chloro-N-hydroxyacetamide
CID 55301103
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-(2-cyanoethyl)-N-methylcarbamoyl chloride
CID 54246845
2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide
CID 4961896
3-chloro-N-(2-cyanoethyl)-N-cyclopropylpropanamide
CID 61038810
N,N-bis(2-cyanoethyl)-2-methoxy-2-methylpropanamide
CID 103028992
2-amino-N-(2-cyanoethyl)-N,2-dimethylpropanamide
CID 61265573
N,N,N',N'-tetrakis(2-cyanoethyl)butanediamide
CID 15084880

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide?
The IUPAC name of N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide (CID 5187828) is N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide?
The canonical SMILES for N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide is CC(C)(C)N(CCC#N)C(=O)CCl.
What is the InChIKey of N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide?
The InChIKey is HGLCYLPLQAMKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-9(2,3)12(6-4-5-11)8(13)7-10/h4,6-7H2,1-3H3.
What are the key properties of N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide?
N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide has a molecular weight of 202.68 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 5187828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).