3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide

C15H20BrNO3 — CID 79252922

IUPAC3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C15H20BrNO3/c1-10(2)13(9-18)17-15(19)7-4-11-8-12(16)5-6-14(11)20-3/h4-8,10,13,18H,9H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyOLBUSJZZGYIUOE-CYBMUJFWSA-N
MW342.23 g/mol
LogP2.60
Rot. Bonds6

About 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (PubChem CID 79252922) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
PubChem CID79252922
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C15H20BrNO3/c1-10(2)13(9-18)17-15(19)7-4-11-8-12(16)5-6-14(11)20-3/h4-8,10,13,18H,9H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyOLBUSJZZGYIUOE-CYBMUJFWSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.60
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

3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750365
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 55709602
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
CID 76954405
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684
2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534622
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (CID 79252922) is 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)N[C@H](CO)C(C)C.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The InChIKey is OLBUSJZZGYIUOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10(2)13(9-18)17-15(19)7-4-11-8-12(16)5-6-14(11)20-3/h4-8,10,13,18H,9H2,1-3H3,(H,17,19)/t13-/m1/s1.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide has a molecular weight of 342.23 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 79252922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).