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

C14H20BrNO3 — CID 113275998

IUPACN-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(CBr)C(C)C)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-9(2)11(8-15)16-14(17)10-5-6-12(18-3)13(7-10)19-4/h5-7,9,11H,8H2,1-4H3,(H,16,17)
InChIKeyOTHWCIAUJDTSLD-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.85
Rot. Bonds6

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

N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide (PubChem CID 113275998) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
PubChem CID113275998
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(CBr)C(C)C)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-9(2)11(8-15)16-14(17)10-5-6-12(18-3)13(7-10)19-4/h5-7,9,11H,8H2,1-4H3,(H,16,17)
InChIKeyOTHWCIAUJDTSLD-UHFFFAOYSA-N
XLogP2.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.85
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-4-methylpentan-2-yl)-3,4-dimethoxybenzamide
CID 114311669
N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 114316268
N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide
CID 114316286
3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106354988
N-(1-aminooxypropan-2-yl)-3,4-dimethoxybenzamide
CID 112501675
3-amino-4-methoxy-N-(1-methoxy-3-methylbutan-2-yl)benzamide
CID 65050177
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide
CID 62093873
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328593
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide
CID 114315995

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide (CID 113275998) is N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(CBr)C(C)C)cc1OC.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide?
The InChIKey is OTHWCIAUJDTSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(2)11(8-15)16-14(17)10-5-6-12(18-3)13(7-10)19-4/h5-7,9,11H,8H2,1-4H3,(H,16,17).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide?
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide has a molecular weight of 330.22 g/mol, XLogP of 2.85, 6 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)-3,4-dimethoxybenzamide is sourced from PubChem (CID 113275998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).