N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide

C13H16BrNO4 — CID 19762958

IUPACN-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC2COC(CBr)O2)cc1
InChIInChI=1S/C13H16BrNO4/c1-9(16)15-10-2-4-11(5-3-10)17-7-12-8-18-13(6-14)19-12/h2-5,12-13H,6-8H2,1H3,(H,15,16)
InChIKeyBOPLGKHPZZRXCE-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.16
Rot. Bonds5

About N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide

N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide (PubChem CID 19762958) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
PubChem CID19762958
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC NameN-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC2COC(CBr)O2)cc1
InChIInChI=1S/C13H16BrNO4/c1-9(16)15-10-2-4-11(5-3-10)17-7-12-8-18-13(6-14)19-12/h2-5,12-13H,6-8H2,1H3,(H,15,16)
InChIKeyBOPLGKHPZZRXCE-UHFFFAOYSA-N
XLogP2.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 129387400
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
3,4,5-trimethoxy-N-[4-(oxiran-2-ylmethoxy)phenyl]benzamide
CID 11100457
[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
CID 174782278
N-[4-(oxiran-2-ylmethoxy)phenyl]morpholine-4-carboxamide
CID 71370344
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
3-acetamido-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 131890314
N-[4-(oxolan-2-ylmethoxy)phenyl]cyclobutanecarboxamide
CID 47251152

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide (CID 19762958) is N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCC2COC(CBr)O2)cc1.
What is the InChIKey of N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide?
The InChIKey is BOPLGKHPZZRXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-9(16)15-10-2-4-11(5-3-10)17-7-12-8-18-13(6-14)19-12/h2-5,12-13H,6-8H2,1H3,(H,15,16).
What are the key properties of N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide?
N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide has a molecular weight of 330.18 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide is sourced from PubChem (CID 19762958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).