2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide

C13H16BrNO3 — CID 113337956

IUPAC2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)NCC1(O)CCOC1
InChIInChI=1S/C13H16BrNO3/c14-11-3-1-10(2-4-11)7-12(16)15-8-13(17)5-6-18-9-13/h1-4,17H,5-9H2,(H,15,16)
InChIKeyKBAPEYXGUGHPIR-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.26
Rot. Bonds4

About 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide

2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide (PubChem CID 113337956) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
PubChem CID113337956
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)NCC1(O)CCOC1
InChIInChI=1S/C13H16BrNO3/c14-11-3-1-10(2-4-11)7-12(16)15-8-13(17)5-6-18-9-13/h1-4,17H,5-9H2,(H,15,16)
InChIKeyKBAPEYXGUGHPIR-UHFFFAOYSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 103849356
N-[(3-hydroxyoxolan-3-yl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103849795
2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 104920466
1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111106655
N-[(3-hydroxyoxolan-3-yl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 71967541
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
2-(3-fluorophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]acetamide
CID 124679635
2-(4-bromophenyl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
CID 78956667
3-(2-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 126851273
3-bromo-N-[2-[(3-hydroxyoxolan-3-yl)methylamino]-2-oxoethyl]benzamide
CID 103848664
2-(4-bromo-2-methylanilino)-N-[[(3S)-3-hydroxyoxolan-3-yl]methyl]acetamide
CID 100756470
N-[(4-hydroxyoxan-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111486161

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide (CID 113337956) is 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide is O=C(Cc1ccc(Br)cc1)NCC1(O)CCOC1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide?
The InChIKey is KBAPEYXGUGHPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-11-3-1-10(2-4-11)7-12(16)15-8-13(17)5-6-18-9-13/h1-4,17H,5-9H2,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide?
2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide has a molecular weight of 314.18 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide is sourced from PubChem (CID 113337956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).