N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide

C14H20BrNO3 — CID 114316286

IUPACN-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(CBr)C(C)C)c1
InChIInChI=1S/C14H20BrNO3/c1-9(2)13(8-15)16-14(17)10-5-11(18-3)7-12(6-10)19-4/h5-7,9,13H,8H2,1-4H3,(H,16,17)
InChIKeyFVZQLYAWDPOXDM-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.85
Rot. Bonds6

About N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide

N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide (PubChem CID 114316286) 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)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide
PubChem CID114316286
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(CBr)C(C)C)c1
InChIInChI=1S/C14H20BrNO3/c1-9(2)13(8-15)16-14(17)10-5-11(18-3)7-12(6-10)19-4/h5-7,9,13H,8H2,1-4H3,(H,16,17)
InChIKeyFVZQLYAWDPOXDM-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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
N-(1-bromo-3-methylbutan-2-yl)-3,5-dichlorobenzamide
CID 114316290
N-(1-cyano-2-methylpropyl)-3,5-dimethoxybenzamide
CID 63931261
3-bromo-5-methoxy-N-propan-2-ylbenzamide
CID 138985588
N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
N-(1-amino-4-methylpentan-2-yl)-3,5-dimethoxybenzamide
CID 63754722
N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
CID 114316944
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)-3,5-dimethoxybenzamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide (CID 114316286) is N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(CBr)C(C)C)c1.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide?
The InChIKey is FVZQLYAWDPOXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(2)13(8-15)16-14(17)10-5-11(18-3)7-12(6-10)19-4/h5-7,9,13H,8H2,1-4H3,(H,16,17).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide?
N-(1-bromo-3-methylbutan-2-yl)-3,5-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)-3,5-dimethoxybenzamide is sourced from PubChem (CID 114316286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).