N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide

C13H16Br2ClNO2 — CID 107868236

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESCCC(CBr)(CBr)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H16Br2ClNO2/c1-2-13(8-14,9-15)17-12(18)7-19-11-5-3-10(16)4-6-11/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyLRNMANPXJRQKGM-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.77
Rot. Bonds7

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide (PubChem CID 107868236) has the molecular formula C13H16Br2ClNO2 and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide
PubChem CID107868236
Molecular FormulaC13H16Br2ClNO2
Molecular Weight413.54 g/mol
Exact Mass410.92
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESCCC(CBr)(CBr)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H16Br2ClNO2/c1-2-13(8-14,9-15)17-12(18)7-19-11-5-3-10(16)4-6-11/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyLRNMANPXJRQKGM-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.77
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-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide
CID 61120992
N-[3-(aminomethyl)pentan-3-yl]-2-(4-bromophenoxy)acetamide
CID 119569073
N-[3-(aminomethyl)pentan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 119570439
2-(4-chlorophenoxy)-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65113681
N-[3-(aminomethyl)pentan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 119570960
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
2-(4-chlorophenoxy)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 84568280
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110229
1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
CID 9425491
N'-(2-chloroacetyl)-2-(4-chlorophenoxy)acetohydrazide
CID 2468236
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175
2-(4-chlorophenyl)-N'-[2-(4-ethoxyphenoxy)acetyl]acetohydrazide
CID 31467291

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide (CID 107868236) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide is CCC(CBr)(CBr)NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is LRNMANPXJRQKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClNO2/c1-2-13(8-14,9-15)17-12(18)7-19-11-5-3-10(16)4-6-11/h3-6H,2,7-9H2,1H3,(H,17,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 107868236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).