N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide

C15H20BrNO3 — CID 125144702

IUPACN-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide
SMILESCOc1ccc(Br)c([C@H](CO)N(C)C(=O)C=C(C)C)c1
InChIInChI=1S/C15H20BrNO3/c1-10(2)7-15(19)17(3)14(9-18)12-8-11(20-4)5-6-13(12)16/h5-8,14,18H,9H2,1-4H3/t14-/m0/s1
InChIKeyIBUTYVYAXLIVMR-AWEZNQCLSA-N
MW342.23 g/mol
LogP2.92
Rot. Bonds5

About N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide

N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide (PubChem CID 125144702) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide
PubChem CID125144702
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide
SMILESCOc1ccc(Br)c([C@H](CO)N(C)C(=O)C=C(C)C)c1
InChIInChI=1S/C15H20BrNO3/c1-10(2)7-15(19)17(3)14(9-18)12-8-11(20-4)5-6-13(12)16/h5-8,14,18H,9H2,1-4H3/t14-/m0/s1
InChIKeyIBUTYVYAXLIVMR-AWEZNQCLSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-methylacetamide
CID 116860821
2-(2-bromo-5-methoxyphenyl)-2-(methylamino)ethanol
CID 103845987
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
1-(2-bromo-5-methoxyphenyl)-N-cyclopropyl-N-methylethane-1,2-diamine
CID 114077687
N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831287
(2R)-2-(2-bromo-5-methoxyphenyl)-2-(methylamino)acetic acid
CID 124681138
(2S)-2-(2-bromo-5-methoxyphenyl)-2-(methylamino)acetic acid
CID 124681142
3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869396
1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
CID 114077686
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide?
The IUPAC name of N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide (CID 125144702) is N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide.
What is the SMILES notation for N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide?
The canonical SMILES for N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide is COc1ccc(Br)c([C@H](CO)N(C)C(=O)C=C(C)C)c1.
What is the InChIKey of N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide?
The InChIKey is IBUTYVYAXLIVMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10(2)7-15(19)17(3)14(9-18)12-8-11(20-4)5-6-13(12)16/h5-8,14,18H,9H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide?
N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide has a molecular weight of 342.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-bromo-5-methoxyphenyl)-2-hydroxyethyl]-N,3-dimethylbut-2-enamide is sourced from PubChem (CID 125144702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).