(E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide

C13H16BrNO2 — CID 718483

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-9(2)15-13(16)7-5-10-4-6-12(17-3)11(14)8-10/h4-9H,1-3H3,(H,15,16)/b7-5+
InChIKeyBPNVXFXSRAXIHM-FNORWQNLSA-N
MW298.18 g/mol
LogP3.00
Rot. Bonds4

About (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide

(E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 718483) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
PubChem CID718483
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-9(2)15-13(16)7-5-10-4-6-12(17-3)11(14)8-10/h4-9H,1-3H3,(H,15,16)/b7-5+
InChIKeyBPNVXFXSRAXIHM-FNORWQNLSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide (CID 718483) is (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide is COc1ccc(/C=C/C(=O)NC(C)C)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is BPNVXFXSRAXIHM-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9(2)15-13(16)7-5-10-4-6-12(17-3)11(14)8-10/h4-9H,1-3H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide?
(E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 298.18 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 718483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).