2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide

C17H26BrNO2 — CID 3901238

IUPAC2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide
SMILESCCCCCCCNC(=O)COc1cc(C)c(Br)cc1C
InChIInChI=1S/C17H26BrNO2/c1-4-5-6-7-8-9-19-17(20)12-21-16-11-13(2)15(18)10-14(16)3/h10-11H,4-9,12H2,1-3H3,(H,19,20)
InChIKeyHTZNTKMLFAYLJI-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.53
Rot. Bonds9

About 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide

2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide (PubChem CID 3901238) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide
PubChem CID3901238
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide
SMILESCCCCCCCNC(=O)COc1cc(C)c(Br)cc1C
InChIInChI=1S/C17H26BrNO2/c1-4-5-6-7-8-9-19-17(20)12-21-16-11-13(2)15(18)10-14(16)3/h10-11H,4-9,12H2,1-3H3,(H,19,20)
InChIKeyHTZNTKMLFAYLJI-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenoxy)-N-heptylacetamide
CID 3468528
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
CID 3539927
2-(2-bromo-4-chlorophenoxy)-N-pentylacetamide
CID 19201316
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
2-(4-bromo-2,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4021966
2-(2,5-dimethylphenoxy)-N-[8-[[2-(2,5-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233348
N-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 17142931
2-(5-amino-2-methylphenoxy)-N-butylacetamide
CID 54956173
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-(5-amino-2,4-dimethylphenoxy)-N-propylacetamide
CID 114088084
2-(2-bromophenoxy)-N-butylacetamide
CID 55029150
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide (CID 3901238) is 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide is CCCCCCCNC(=O)COc1cc(C)c(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide?
The InChIKey is HTZNTKMLFAYLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-4-5-6-7-8-9-19-17(20)12-21-16-11-13(2)15(18)10-14(16)3/h10-11H,4-9,12H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide?
2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide has a molecular weight of 356.30 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide is sourced from PubChem (CID 3901238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).