N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide

C13H18BrNO3 — CID 113274115

IUPACN-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(C)(C)CBr
InChIInChI=1S/C13H18BrNO3/c1-13(2,8-14)15-12(16)11-9(17-3)6-5-7-10(11)18-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyKHZJLWKYWSYODK-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.61
Rot. Bonds5

About N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide

N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide (PubChem CID 113274115) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide
PubChem CID113274115
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(C)(C)CBr
InChIInChI=1S/C13H18BrNO3/c1-13(2,8-14)15-12(16)11-9(17-3)6-5-7-10(11)18-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyKHZJLWKYWSYODK-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.61
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-2-methylpropan-2-yl)-2-methoxybenzamide
CID 114308173
N-(1-bromo-2-methylpropan-2-yl)-2,6-dihydroxybenzamide
CID 107691089
4-[(2,6-dimethoxybenzoyl)amino]-4-methylpentanoic acid
CID 62041534
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,6-dimethoxybenzamide
CID 106180680
N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
CID 114307867
N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-6-methoxybenzamide
CID 113275585
2,6-dimethoxy-N-(2-phenylpropan-2-yl)benzamide
CID 113091730
2,6-dimethoxybenzohydrazide
CID 2806104
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide
CID 113274119
2-hydroxy-3-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 60724227
N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide
CID 83179704

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide (CID 113274115) is N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(C)(C)CBr.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide?
The InChIKey is KHZJLWKYWSYODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,8-14)15-12(16)11-9(17-3)6-5-7-10(11)18-4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide?
N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 113274115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).