3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide

C13H16BrNO3 — CID 61233441

IUPAC3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)N(CCO)CCO
InChIInChI=1S/C13H16BrNO3/c14-12-4-1-11(2-5-12)3-6-13(18)15(7-9-16)8-10-17/h1-6,16-17H,7-10H2
InChIKeyHXOBVAQPNOBUEJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.28
Rot. Bonds6

About 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide

3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide (PubChem CID 61233441) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
PubChem CID61233441
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)N(CCO)CCO
InChIInChI=1S/C13H16BrNO3/c14-12-4-1-11(2-5-12)3-6-13(18)15(7-9-16)8-10-17/h1-6,16-17H,7-10H2
InChIKeyHXOBVAQPNOBUEJ-UHFFFAOYSA-N
XLogP1.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 107483019
3-[4-(dimethylamino)phenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61234524
3-(4-cyanophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233426
1-(4-bromophenyl)-5-hydroxypent-1-en-3-one
CID 175031144
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 107483298
N-hydroxy-4-[2-[2-hydroxyethyl-[(E)-3-phenylprop-2-enoyl]amino]ethoxy]benzamide
CID 87108348
(E)-3-(3-aminophenyl)-N-(2-hydroxyethyl)-N-propylprop-2-enamide
CID 115343268
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968
N,N-bis(2-hydroxyethyl)-2-oxo-4-phenylbut-3-enamide
CID 57194236
(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
CID 115771892

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide (CID 61233441) is 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)N(CCO)CCO.
What is the InChIKey of 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The InChIKey is HXOBVAQPNOBUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-12-4-1-11(2-5-12)3-6-13(18)15(7-9-16)8-10-17/h1-6,16-17H,7-10H2.
What are the key properties of 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide?
3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide has a molecular weight of 314.18 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 61233441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).