3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride

C19H38Br2ClNO4 — CID 159106307

IUPAC3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)OCCCBr.CCN(CC)CC.OCCCBr
InChIInChI=1S/C6H9BrO2.C6H15N.C3H7BrO.C3H3ClO.CH4/c1-2-6(8)9-5-3-4-7;1-4-7(5-2)6-3;4-2-1-3-5;1-2-3(4)5;/h2H,1,3-5H2;4-6H2,1-3H3;5H,1-3H2;2H,1H2;1H4
InChIKeyKDXVPQIWIVDRJO-UHFFFAOYSA-N
MW539.78 g/mol
LogP5.19
Rot. Bonds10

About 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride

3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride (PubChem CID 159106307) has the molecular formula C19H38Br2ClNO4 and a molecular weight of 539.78 g/mol. Its IUPAC name is 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride.

Molecular Properties

Compound Name3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride
PubChem CID159106307
Molecular FormulaC19H38Br2ClNO4
Molecular Weight539.78 g/mol
Exact Mass537.09
IUPAC Name3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)OCCCBr.CCN(CC)CC.OCCCBr
InChIInChI=1S/C6H9BrO2.C6H15N.C3H7BrO.C3H3ClO.CH4/c1-2-6(8)9-5-3-4-7;1-4-7(5-2)6-3;4-2-1-3-5;1-2-3(4)5;/h2H,1,3-5H2;4-6H2,1-3H3;5H,1-3H2;2H,1H2;1H4
InChIKeyKDXVPQIWIVDRJO-UHFFFAOYSA-N
XLogP5.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.78
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride 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-[ethyl(2-hydroxyethyl)amino]propyl prop-2-enoate;hydrobromide
CID 173034939
ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate
CID 160715574
11-bromoundecyl prop-2-enoate;N,N-dimethylmethanamine
CID 135146365
10-hydroxydecyl prop-2-enoate
CID 14715958
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
decan-1-ol;decyl prop-2-enoate
CID 158001479
butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium
CID 161073914
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068

Frequently Asked Questions

What is the IUPAC name of 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride?
The IUPAC name of 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride (CID 159106307) is 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride.
What is the SMILES notation for 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride?
The canonical SMILES for 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)OCCCBr.CCN(CC)CC.OCCCBr.
What is the InChIKey of 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride?
The InChIKey is KDXVPQIWIVDRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2.C6H15N.C3H7BrO.C3H3ClO.CH4/c1-2-6(8)9-5-3-4-7;1-4-7(5-2)6-3;4-2-1-3-5;1-2-3(4)5;/h2H,1,3-5H2;4-6H2,1-3H3;5H,1-3H2;2H,1H2;1H4.
What are the key properties of 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride?
3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride has a molecular weight of 539.78 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropan-1-ol;3-bromopropyl prop-2-enoate;N,N-diethylethanamine;methane;prop-2-enoyl chloride is sourced from PubChem (CID 159106307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).