bromoethane;2-(dimethylamino)ethyl prop-2-enoate

C9H18BrNO2 — CID 174957893

IUPACbromoethane;2-(dimethylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)C.CCBr
InChIInChI=1S/C7H13NO2.C2H5Br/c1-4-7(9)10-6-5-8(2)3;1-2-3/h4H,1,5-6H2,2-3H3;2H2,1H3
InChIKeyILJSEGLBHHWNSU-UHFFFAOYSA-N
MW252.15 g/mol
LogP1.68
Rot. Bonds4

About bromoethane;2-(dimethylamino)ethyl prop-2-enoate

bromoethane;2-(dimethylamino)ethyl prop-2-enoate (PubChem CID 174957893) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is bromoethane;2-(dimethylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Namebromoethane;2-(dimethylamino)ethyl prop-2-enoate
PubChem CID174957893
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Namebromoethane;2-(dimethylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)C.CCBr
InChIInChI=1S/C7H13NO2.C2H5Br/c1-4-7(9)10-6-5-8(2)3;1-2-3/h4H,1,5-6H2,2-3H3;2H2,1H3
InChIKeyILJSEGLBHHWNSU-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 51.68
H-Bond Donors ≤ 50
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

CID 174984966
CID 174984966
2-[bis(ethenyl)amino]ethyl prop-2-enoate
CID 87899384
2-(dihexylamino)ethyl prop-2-enoate
CID 54463333
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
magnesium;2-(dimethylamino)ethyl prop-2-enoate;methanidylbenzene;chloride
CID 174747752
11-bromoundecyl prop-2-enoate;N,N-dimethylmethanamine
CID 135146365
carbamic acid;propyl prop-2-enoate
CID 87571569
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine
CID 172733974
2-[bis(methylamino)amino]ethyl prop-2-enoate
CID 150657470
2-[acetyl(propyl)amino]ethyl prop-2-enoate
CID 118477118
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine;hydroiodide
CID 175248115
2-(diethylamino)ethyl prop-2-enoate;5-(diethylamino)-2-methylpent-2-enoic acid
CID 175959487

Frequently Asked Questions

What is the IUPAC name of bromoethane;2-(dimethylamino)ethyl prop-2-enoate?
The IUPAC name of bromoethane;2-(dimethylamino)ethyl prop-2-enoate (CID 174957893) is bromoethane;2-(dimethylamino)ethyl prop-2-enoate.
What is the SMILES notation for bromoethane;2-(dimethylamino)ethyl prop-2-enoate?
The canonical SMILES for bromoethane;2-(dimethylamino)ethyl prop-2-enoate is C=CC(=O)OCCN(C)C.CCBr.
What is the InChIKey of bromoethane;2-(dimethylamino)ethyl prop-2-enoate?
The InChIKey is ILJSEGLBHHWNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2H5Br/c1-4-7(9)10-6-5-8(2)3;1-2-3/h4H,1,5-6H2,2-3H3;2H2,1H3.
What are the key properties of bromoethane;2-(dimethylamino)ethyl prop-2-enoate?
bromoethane;2-(dimethylamino)ethyl prop-2-enoate has a molecular weight of 252.15 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;2-(dimethylamino)ethyl prop-2-enoate is sourced from PubChem (CID 174957893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).