N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide

C16H24BrNO2 — CID 106255437

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C16H24BrNO2/c1-5-16(6-2,10-17)11-18-15(19)13-8-7-12(3)14(9-13)20-4/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)
InChIKeyWTOLUGMIQZVAAM-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.93
Rot. Bonds7

About N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide

N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide (PubChem CID 106255437) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide
PubChem CID106255437
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C16H24BrNO2/c1-5-16(6-2,10-17)11-18-15(19)13-8-7-12(3)14(9-13)20-4/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)
InChIKeyWTOLUGMIQZVAAM-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
CID 114164719
N-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-3-methylbenzamide
CID 106255744
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-dimethoxybenzamide
CID 106250783
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide
CID 114164806
N-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-methoxybenzamide
CID 106255094
N-[2-(bromomethyl)-2-ethylbutyl]-3-chlorobenzamide
CID 106254903
N-[2-(bromomethyl)-2-ethylbutyl]-3,5-dihydroxybenzamide
CID 106255765
N-[2-(cyclopropanecarbonylamino)ethyl]-3-methoxy-4-methylbenzamide
CID 47120108
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-methoxy-4-methylbenzamide
CID 114751787

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide (CID 106255437) is N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide is CCC(CC)(CBr)CNC(=O)c1ccc(C)c(OC)c1.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide?
The InChIKey is WTOLUGMIQZVAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-5-16(6-2,10-17)11-18-15(19)13-8-7-12(3)14(9-13)20-4/h7-9H,5-6,10-11H2,1-4H3,(H,18,19).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide?
N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide has a molecular weight of 342.28 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide is sourced from PubChem (CID 106255437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).