2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide

C8H15ClN2O — CID 81430986

IUPAC2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide
SMILESCC(C)(NC/C=C/CCl)C(N)=O
InChIInChI=1S/C8H15ClN2O/c1-8(2,7(10)12)11-6-4-3-5-9/h3-4,11H,5-6H2,1-2H3,(H2,10,12)/b4-3+
InChIKeyXKTKTVLZGVDQPL-ONEGZZNKSA-N
MW190.67 g/mol
LogP0.63
Rot. Bonds5

About 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide

2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide (PubChem CID 81430986) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide
PubChem CID81430986
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide
SMILESCC(C)(NC/C=C/CCl)C(N)=O
InChIInChI=1S/C8H15ClN2O/c1-8(2,7(10)12)11-6-4-3-5-9/h3-4,11H,5-6H2,1-2H3,(H2,10,12)/b4-3+
InChIKeyXKTKTVLZGVDQPL-ONEGZZNKSA-N
XLogP0.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-4-chlorobut-2-en-1-amine
CID 81429111
methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate
CID 103242985
[(Z)-4-chlorobut-2-enyl]carbamic acid
CID 86674104
2-[(3-amino-3-oxopropyl)amino]-2-methylpropanamide
CID 61220573
2-(2,2-difluoroethylamino)-2-methylpropanamide
CID 61220948
3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide
CID 104580489
2-(hydroxyamino)-2-methylpropanamide
CID 523203
3-[[(E)-4-chlorobut-2-enyl]amino]-2,2-dimethylpropan-1-ol
CID 115359755
methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate
CID 81430665
2-methyl-2-(3-methylsulfanylpropylamino)propanamide
CID 61218812
N-[(E)-4-chlorobut-2-enyl]-2,3-dimethylbutanamide
CID 81430946
(1-amino-2-methyl-1-oxopropan-2-yl)azanium;chloromethane
CID 143623882

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide?
The IUPAC name of 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide (CID 81430986) is 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide.
What is the SMILES notation for 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide?
The canonical SMILES for 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide is CC(C)(NC/C=C/CCl)C(N)=O.
What is the InChIKey of 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide?
The InChIKey is XKTKTVLZGVDQPL-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-8(2,7(10)12)11-6-4-3-5-9/h3-4,11H,5-6H2,1-2H3,(H2,10,12)/b4-3+.
What are the key properties of 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide?
2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide has a molecular weight of 190.67 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropanamide is sourced from PubChem (CID 81430986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).