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

C15H22BrNO3 — CID 114311669

IUPACN-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(CBr)CC(C)C)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-10(2)7-12(9-16)17-15(18)11-5-6-13(19-3)14(8-11)20-4/h5-6,8,10,12H,7,9H2,1-4H3,(H,17,18)
InChIKeyMTWBLJLVSMXSAQ-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.24
Rot. Bonds7

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

N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide (PubChem CID 114311669) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide
PubChem CID114311669
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(CBr)CC(C)C)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-10(2)7-12(9-16)17-15(18)11-5-6-13(19-3)14(8-11)20-4/h5-6,8,10,12H,7,9H2,1-4H3,(H,17,18)
InChIKeyMTWBLJLVSMXSAQ-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
N-(1-amino-4-methylpentan-2-yl)-3-(difluoromethoxy)-4-methoxybenzamide;hydrochloride
CID 119586549
4-methoxy-N-(1-methoxy-4-methylpentan-2-yl)-3-methylbenzamide
CID 66772927
N-(1-amino-4-methylpentan-2-yl)-4-butoxy-3-methoxybenzamide;hydrochloride
CID 119587214
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
N-(1-bromo-4-methylpentan-2-yl)-3-chloro-4-hydroxybenzamide
CID 114311603
N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 114307617
N-(1-hydroxy-4-methylpentan-2-yl)-3,5-dimethoxy-4-methylbenzamide
CID 61246474
N-(1-aminooxypropan-2-yl)-3,4-dimethoxybenzamide
CID 112501675
3,5-dibromo-N-(1-bromo-4-methylpentan-2-yl)benzamide
CID 107975115
3,4-dimethoxy-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]benzamide
CID 110288314
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide (CID 114311669) is N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(CBr)CC(C)C)cc1OC.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide?
The InChIKey is MTWBLJLVSMXSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10(2)7-12(9-16)17-15(18)11-5-6-13(19-3)14(8-11)20-4/h5-6,8,10,12H,7,9H2,1-4H3,(H,17,18).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide?
N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide has a molecular weight of 344.25 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 114311669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).