(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine

C12H24ClNO3 — CID 87225352

IUPAC(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine
SMILESC=CC(=O)OCC(O)CCl.CCN(CC)CC
InChIInChI=1S/C6H9ClO3.C6H15N/c1-2-6(9)10-4-5(8)3-7;1-4-7(5-2)6-3/h2,5,8H,1,3-4H2;4-6H2,1-3H3
InChIKeyOFNPFUXWJGFTHC-UHFFFAOYSA-N
MW265.78 g/mol
LogP1.66
Rot. Bonds7

About (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine

(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine (PubChem CID 87225352) has the molecular formula C12H24ClNO3 and a molecular weight of 265.78 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine
PubChem CID87225352
Molecular FormulaC12H24ClNO3
Molecular Weight265.78 g/mol
Exact Mass265.14
IUPAC Name(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine
SMILESC=CC(=O)OCC(O)CCl.CCN(CC)CC
InChIInChI=1S/C6H9ClO3.C6H15N/c1-2-6(9)10-4-5(8)3-7;1-4-7(5-2)6-3/h2,5,8H,1,3-4H2;4-6H2,1-3H3
InChIKeyOFNPFUXWJGFTHC-UHFFFAOYSA-N
XLogP1.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
CID 87225254
[3-(diethylamino)-2-hydroxypropyl] prop-2-enoate;hydroiodide
CID 173034906
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
(3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one
CID 88514194
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
CID 87218104
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl] prop-2-enoate
CID 59721634
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
diethyl-(2-hydroxy-3-prop-2-enoyloxypropyl)azanium fluoride
CID 87218021
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine?
The IUPAC name of (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine (CID 87225352) is (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine.
What is the SMILES notation for (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine?
The canonical SMILES for (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine is C=CC(=O)OCC(O)CCl.CCN(CC)CC.
What is the InChIKey of (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine?
The InChIKey is OFNPFUXWJGFTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3.C6H15N/c1-2-6(9)10-4-5(8)3-7;1-4-7(5-2)6-3/h2,5,8H,1,3-4H2;4-6H2,1-3H3.
What are the key properties of (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine?
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine has a molecular weight of 265.78 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine is sourced from PubChem (CID 87225352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).