N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide

C15H22BrNO3 — CID 114316268

IUPACN-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(CBr)C(C)C)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-10(2)12(9-16)17-15(18)8-11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12H,8-9H2,1-4H3,(H,17,18)
InChIKeyMZWJPMXDICZSAX-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.78
Rot. Bonds7

About N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide

N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 114316268) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID114316268
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(CBr)C(C)C)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-10(2)12(9-16)17-15(18)8-11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12H,8-9H2,1-4H3,(H,17,18)
InChIKeyMZWJPMXDICZSAX-UHFFFAOYSA-N
XLogP2.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-3-methoxypropan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 106184806
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 114316159
2-(3,4-dimethoxyphenyl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 46431995
2-(3,4-dimethoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26883011
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236029
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 69227121
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61121082
2-(3,4-dimethoxyphenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]acetamide
CID 110349084
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 8025380
2-(3,4-dimethoxyphenyl)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]acetamide
CID 94818251

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide (CID 114316268) is N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC(CBr)C(C)C)cc1OC.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is MZWJPMXDICZSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10(2)12(9-16)17-15(18)8-11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12H,8-9H2,1-4H3,(H,17,18).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 344.25 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 114316268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).