3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one

C15H20BrNO4 — CID 81196735

IUPAC3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOC(CO)C2)cc1Br
InChIInChI=1S/C15H20BrNO4/c1-20-14-4-2-11(8-13(14)16)3-5-15(19)17-6-7-21-12(9-17)10-18/h2,4,8,12,18H,3,5-7,9-10H2,1H3
InChIKeyLEFWPWSVOXXOLK-UHFFFAOYSA-N
MW358.23 g/mol
LogP1.61
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one

3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one (PubChem CID 81196735) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
PubChem CID81196735
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOC(CO)C2)cc1Br
InChIInChI=1S/C15H20BrNO4/c1-20-14-4-2-11(8-13(14)16)3-5-15(19)17-6-7-21-12(9-17)10-18/h2,4,8,12,18H,3,5-7,9-10H2,1H3
InChIKeyLEFWPWSVOXXOLK-UHFFFAOYSA-N
XLogP1.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 38492414
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248355
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 3697779
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 81197403

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one (CID 81196735) is 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one is COc1ccc(CCC(=O)N2CCOC(CO)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one?
The InChIKey is LEFWPWSVOXXOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-20-14-4-2-11(8-13(14)16)3-5-15(19)17-6-7-21-12(9-17)10-18/h2,4,8,12,18H,3,5-7,9-10H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one has a molecular weight of 358.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one is sourced from PubChem (CID 81196735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).