[1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate

C11H20ClNO2 — CID 141389567

IUPAC[1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)C(CC)(CC)NC
InChIInChI=1S/C11H20ClNO2/c1-6-11(7-2,13-5)10(12)15-9(14)8(3)4/h10,13H,3,6-7H2,1-2,4-5H3
InChIKeyZMSFESIVEDHFJM-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.45
Rot. Bonds6

About [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate

[1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate (PubChem CID 141389567) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate
PubChem CID141389567
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Name[1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)C(CC)(CC)NC
InChIInChI=1S/C11H20ClNO2/c1-6-11(7-2,13-5)10(12)15-9(14)8(3)4/h10,13H,3,6-7H2,1-2,4-5H3
InChIKeyZMSFESIVEDHFJM-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
CID 87147317
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
1-(tert-butylamino)propyl 2-methylprop-2-enoate
CID 18325515
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
1,2-bis(methylamino)ethyl 2-methylprop-2-enoate
CID 54104991
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649

Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate?
The IUPAC name of [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate (CID 141389567) is [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(Cl)C(CC)(CC)NC.
What is the InChIKey of [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate?
The InChIKey is ZMSFESIVEDHFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-6-11(7-2,13-5)10(12)15-9(14)8(3)4/h10,13H,3,6-7H2,1-2,4-5H3.
What are the key properties of [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate?
[1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate has a molecular weight of 233.74 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141389567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).