N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide

C15H20BrNO3 — CID 114315916

IUPACN-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCC(Br)C2CC2)cc1OC
InChIInChI=1S/C15H20BrNO3/c1-19-13-6-3-10(7-14(13)20-2)8-15(18)17-9-12(16)11-4-5-11/h3,6-7,11-12H,4-5,8-9H2,1-2H3,(H,17,18)
InChIKeyWJBIDNLLDKEYBS-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.54
Rot. Bonds7

About N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide

N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 114315916) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID114315916
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCC(Br)C2CC2)cc1OC
InChIInChI=1S/C15H20BrNO3/c1-19-13-6-3-10(7-14(13)20-2)8-15(18)17-9-12(16)11-4-5-11/h3,6-7,11-12H,4-5,8-9H2,1-2H3,(H,17,18)
InChIKeyWJBIDNLLDKEYBS-UHFFFAOYSA-N
XLogP2.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide (CID 114315916) is N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCC(Br)C2CC2)cc1OC.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is WJBIDNLLDKEYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-19-13-6-3-10(7-14(13)20-2)8-15(18)17-9-12(16)11-4-5-11/h3,6-7,11-12H,4-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide?
N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 342.23 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 114315916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).