3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide

C13H18BrNO4 — CID 113385120

IUPAC3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CCBr
InChIInChI=1S/C13H18BrNO4/c1-17-10-7-12(19-3)11(18-2)6-9(10)8-15-13(16)4-5-14/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyNWSXPGDEVRKQPL-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.11
Rot. Bonds7

About 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide

3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide (PubChem CID 113385120) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
PubChem CID113385120
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CCBr
InChIInChI=1S/C13H18BrNO4/c1-17-10-7-12(19-3)11(18-2)6-9(10)8-15-13(16)4-5-14/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyNWSXPGDEVRKQPL-UHFFFAOYSA-N
XLogP2.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 60672524
3-(4-methylphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 18121489
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
2-(dipropylamino)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 34600439
3-(3,5-dimethylphenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46446575
3-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 31948362
2,2-difluoro-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 103602966
2-(azetidin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 64609355
4-amino-3-methoxy-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 120587250
4-amino-3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 81084192
2-(4-aminophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119690607
N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
CID 54786049

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide (CID 113385120) is 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide is COc1cc(OC)c(OC)cc1CNC(=O)CCBr.
What is the InChIKey of 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide?
The InChIKey is NWSXPGDEVRKQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-17-10-7-12(19-3)11(18-2)6-9(10)8-15-13(16)4-5-14/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide?
3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide has a molecular weight of 332.19 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 113385120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).