3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide

C13H16BrNO2 — CID 126812125

IUPAC3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide
SMILESC[C@H](CO)N(C)C(=O)C=Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-10(9-16)15(2)13(17)8-7-11-5-3-4-6-12(11)14/h3-8,10,16H,9H2,1-2H3/t10-/m1/s1
InChIKeyXIBHEYZFMPCIGQ-SNVBAGLBSA-N
MW298.18 g/mol
LogP2.30
Rot. Bonds4

About 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide

3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide (PubChem CID 126812125) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide
PubChem CID126812125
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide
SMILESC[C@H](CO)N(C)C(=O)C=Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-10(9-16)15(2)13(17)8-7-11-5-3-4-6-12(11)14/h3-8,10,16H,9H2,1-2H3/t10-/m1/s1
InChIKeyXIBHEYZFMPCIGQ-SNVBAGLBSA-N
XLogP2.30
TPSA40.54 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 ≤ 52.30
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

3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76950198
(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 51157054
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
(E)-N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 109388413
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-bromophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861687
ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
CID 61012884
(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78781520
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283
2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930490
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide?
The IUPAC name of 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide (CID 126812125) is 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide is C[C@H](CO)N(C)C(=O)C=Cc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide?
The InChIKey is XIBHEYZFMPCIGQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10(9-16)15(2)13(17)8-7-11-5-3-4-6-12(11)14/h3-8,10,16H,9H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide?
3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide has a molecular weight of 298.18 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 126812125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).