(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide

C14H18BrNO2 — CID 115771892

IUPAC(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
SMILESCCN(CCCO)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-2-16(9-4-10-17)14(18)8-7-12-5-3-6-13(15)11-12/h3,5-8,11,17H,2,4,9-10H2,1H3/b8-7+
InChIKeyLOZBNRQLYITQAB-BQYQJAHWSA-N
MW312.21 g/mol
LogP2.69
Rot. Bonds6

About (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide (PubChem CID 115771892) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
PubChem CID115771892
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
SMILESCCN(CCCO)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-2-16(9-4-10-17)14(18)8-7-12-5-3-6-13(15)11-12/h3,5-8,11,17H,2,4,9-10H2,1H3/b8-7+
InChIKeyLOZBNRQLYITQAB-BQYQJAHWSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-N-(3-hydroxypropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 115771272
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
2-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)acetamide
CID 115771726
3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950169
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
CID 24979387
(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 115771758
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
(E)-N-(2-aminoethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 82354408
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951
(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methoxyethyl)prop-2-enamide
CID 115343730

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide (CID 115771892) is (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide is CCN(CCCO)C(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide?
The InChIKey is LOZBNRQLYITQAB-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-16(9-4-10-17)14(18)8-7-12-5-3-6-13(15)11-12/h3,5-8,11,17H,2,4,9-10H2,1H3/b8-7+.
What are the key properties of (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide has a molecular weight of 312.21 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 115771892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).