4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide

C9H15ClN2O — CID 63308494

IUPAC4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide
SMILESCC(CC#N)N(C)C(=O)CCCCl
InChIInChI=1S/C9H15ClN2O/c1-8(5-7-11)12(2)9(13)4-3-6-10/h8H,3-6H2,1-2H3
InChIKeyOZAGRXDEILLNCB-UHFFFAOYSA-N
MW202.68 g/mol
LogP1.77
Rot. Bonds5

About 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide

4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide (PubChem CID 63308494) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide.

Molecular Properties

Compound Name4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide
PubChem CID63308494
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide
SMILESCC(CC#N)N(C)C(=O)CCCCl
InChIInChI=1S/C9H15ClN2O/c1-8(5-7-11)12(2)9(13)4-3-6-10/h8H,3-6H2,1-2H3
InChIKeyOZAGRXDEILLNCB-UHFFFAOYSA-N
XLogP1.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

N-(1-cyanopropan-2-yl)-N-methyldodecanamide
CID 63296980
4-chloro-N-(1-methoxypropan-2-yl)-N-methylbutanamide
CID 63307610
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
CID 63224261
N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
CID 95345784
N-(1-cyanopropan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 63297028
N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide
CID 95334812
N-(1-cyanopropan-2-yl)-2-(cyclopentylamino)-N-methylacetamide
CID 63224848
N-(1-cyanopropan-2-yl)-N,3,5,5-tetramethylhexanamide
CID 63224542
4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 63223026
N-(1-cyanopropan-2-yl)-2-cyclohexyl-N-methylacetamide
CID 55220083
N-(1-cyanopropan-2-yl)-3-methoxy-N,3-dimethylbutanamide
CID 103020178
N-(1-cyanopropan-2-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429996

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The IUPAC name of 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide (CID 63308494) is 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide.
What is the SMILES notation for 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The canonical SMILES for 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide is CC(CC#N)N(C)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The InChIKey is OZAGRXDEILLNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-8(5-7-11)12(2)9(13)4-3-6-10/h8H,3-6H2,1-2H3.
What are the key properties of 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide has a molecular weight of 202.68 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide is sourced from PubChem (CID 63308494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).