(E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide

C14H16BrNO — CID 11312421

IUPAC(E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide
SMILESC=CN(Cc1ccccc1Br)C(=O)/C(C)=C/C
InChIInChI=1S/C14H16BrNO/c1-4-11(3)14(17)16(5-2)10-12-8-6-7-9-13(12)15/h4-9H,2,10H2,1,3H3/b11-4+
InChIKeyPUQXRAIVVHLHCJ-NYYWCZLTSA-N
MW294.19 g/mol
LogP3.89
Rot. Bonds4

About (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide

(E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide (PubChem CID 11312421) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide
PubChem CID11312421
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide
SMILESC=CN(Cc1ccccc1Br)C(=O)/C(C)=C/C
InChIInChI=1S/C14H16BrNO/c1-4-11(3)14(17)16(5-2)10-12-8-6-7-9-13(12)15/h4-9H,2,10H2,1,3H3/b11-4+
InChIKeyPUQXRAIVVHLHCJ-NYYWCZLTSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide (CID 11312421) is (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide is C=CN(Cc1ccccc1Br)C(=O)/C(C)=C/C.
What is the InChIKey of (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide?
The InChIKey is PUQXRAIVVHLHCJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-4-11(3)14(17)16(5-2)10-12-8-6-7-9-13(12)15/h4-9H,2,10H2,1,3H3/b11-4+.
What are the key properties of (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide?
(E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide has a molecular weight of 294.19 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-bromophenyl)methyl]-N-ethenyl-2-methylbut-2-enamide is sourced from PubChem (CID 11312421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).