2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide

C9H15ClN2O2 — CID 82102552

IUPAC2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide
SMILESCC(O)CN(CCC#N)C(=O)C(C)Cl
InChIInChI=1S/C9H15ClN2O2/c1-7(13)6-12(5-3-4-11)9(14)8(2)10/h7-8,13H,3,5-6H2,1-2H3
InChIKeyODRVBWDYHIYOGW-UHFFFAOYSA-N
MW218.68 g/mol
LogP0.74
Rot. Bonds5

About 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide

2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide (PubChem CID 82102552) has the molecular formula C9H15ClN2O2 and a molecular weight of 218.68 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide
PubChem CID82102552
Molecular FormulaC9H15ClN2O2
Molecular Weight218.68 g/mol
Exact Mass218.08
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide
SMILESCC(O)CN(CCC#N)C(=O)C(C)Cl
InChIInChI=1S/C9H15ClN2O2/c1-7(13)6-12(5-3-4-11)9(14)8(2)10/h7-8,13H,3,5-6H2,1-2H3
InChIKeyODRVBWDYHIYOGW-UHFFFAOYSA-N
XLogP0.74
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)propanamide
CID 82102572
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558
2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 82102637
(2R)-2-amino-N-(2-cyanoethyl)-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 103929355
2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 82102616
2-chloro-N-(cyanomethyl)-N-ethylpropanamide
CID 131223053
(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 61162671
N,N-bis(2-cyanoethyl)-2-methylbutanamide
CID 4627836
N-(2-cyanoethyl)-2-methyl-N-(2-methylpropyl)pentanamide
CID 60659959
2-chloro-N,N-bis(3-methylbutyl)propanamide
CID 60718201

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide (CID 82102552) is 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide is CC(O)CN(CCC#N)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide?
The InChIKey is ODRVBWDYHIYOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2/c1-7(13)6-12(5-3-4-11)9(14)8(2)10/h7-8,13H,3,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide?
2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide has a molecular weight of 218.68 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide is sourced from PubChem (CID 82102552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).