N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide

C13H18BrNO2 — CID 107233774

IUPACN-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO2/c1-10(2)17-9-13(16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyMKSLIXZEEVNTKC-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.62
Rot. Bonds6

About N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide

N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide (PubChem CID 107233774) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide
PubChem CID107233774
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO2/c1-10(2)17-9-13(16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyMKSLIXZEEVNTKC-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47412659
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686762
N-[(3-hydroxyphenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686889
N-[(3-aminophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112601877
2-(4-bromophenoxy)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55748360
N-[(2-ethylphenyl)methyl]-2-propan-2-yloxyacetamide
CID 112692670
2-phenoxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 47043812
N-[[4-(bromomethyl)phenyl]methyl]-2-(4-bromophenyl)acetamide
CID 107233703
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
CID 107233854
N-[(5-methylfuran-2-yl)methyl]-2-propan-2-yloxyacetamide
CID 112605133
(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949663
N-[(2-methylpyrazol-3-yl)methyl]-2-propan-2-yloxyacetamide
CID 47414086

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide (CID 107233774) is N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide is CC(C)OCC(=O)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide?
The InChIKey is MKSLIXZEEVNTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10(2)17-9-13(16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide?
N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide has a molecular weight of 300.20 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 107233774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).