3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide

C9H17ClN2O — CID 81431155

IUPAC3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNC/C=C/CCl
InChIInChI=1S/C9H17ClN2O/c1-12(2)9(13)5-8-11-7-4-3-6-10/h3-4,11H,5-8H2,1-2H3/b4-3+
InChIKeyMUFFJBXGCHPIOD-ONEGZZNKSA-N
MW204.70 g/mol
LogP0.85
Rot. Bonds6

About 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide

3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide (PubChem CID 81431155) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide
PubChem CID81431155
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNC/C=C/CCl
InChIInChI=1S/C9H17ClN2O/c1-12(2)9(13)5-8-11-7-4-3-6-10/h3-4,11H,5-8H2,1-2H3/b4-3+
InChIKeyMUFFJBXGCHPIOD-ONEGZZNKSA-N
XLogP0.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
CID 81429930
(Z)-4-[[3-(dimethylamino)-3-oxopropyl]amino]-2-methylbut-2-enoic acid
CID 103244699
3-(ethylamino)-N,N-dimethylpropanamide
CID 60926487
3-[[(E)-4-chlorobut-2-enyl]amino]-N-cyclopropylpropanamide
CID 81429141
3-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-N,N-dimethylpropanamide
CID 115865995
3-(2-aminoethylamino)-N,N-dimethylpropanamide
CID 62141656
3-[[2-(ethylamino)-2-oxoethyl]amino]-N,N-dimethylpropanamide
CID 60961205
N,N-dimethyl-3-(methylsulfanylamino)propanamide
CID 146520704
methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate
CID 81430665
N,N-dimethyl-3-(prop-2-enoylamino)propanamide
CID 19971020
4-[[(E)-4-chlorobut-2-enyl]amino]-N-cyclopropylbutanamide
CID 81429288
3-(but-3-ynylamino)-N,N-dimethylpropanamide
CID 63656065

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide (CID 81431155) is 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNC/C=C/CCl.
What is the InChIKey of 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide?
The InChIKey is MUFFJBXGCHPIOD-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-12(2)9(13)5-8-11-7-4-3-6-10/h3-4,11H,5-8H2,1-2H3/b4-3+.
What are the key properties of 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide?
3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide has a molecular weight of 204.70 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 81431155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).