2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide

C14H21BrN2O3 — CID 63045317

IUPAC2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide
SMILESCNCc1ccc(OCC(=O)NCCCOC)c(Br)c1
InChIInChI=1S/C14H21BrN2O3/c1-16-9-11-4-5-13(12(15)8-11)20-10-14(18)17-6-3-7-19-2/h4-5,8,16H,3,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyACFAFTXLIFPUOX-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.70
Rot. Bonds9

About 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide

2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide (PubChem CID 63045317) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide
PubChem CID63045317
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide
SMILESCNCc1ccc(OCC(=O)NCCCOC)c(Br)c1
InChIInChI=1S/C14H21BrN2O3/c1-16-9-11-4-5-13(12(15)8-11)20-10-14(18)17-6-3-7-19-2/h4-5,8,16H,3,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyACFAFTXLIFPUOX-UHFFFAOYSA-N
XLogP1.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 63044978
N-(2-methoxyethyl)-2-[2-methoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 61487445
N-butyl-2-[2-methoxy-5-(methylaminomethyl)phenoxy]acetamide
CID 61485632
2-[5-methoxy-2-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 61486430
2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide
CID 80601774
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988607
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
CID 63063547
1-[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]-N-methylmethanamine
CID 63044631
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(3-methoxypropyl)acetamide
CID 112991216
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79629204
2-(4-acetyl-2-methylphenoxy)-N-(3-methoxypropyl)acetamide
CID 115610415

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide (CID 63045317) is 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide is CNCc1ccc(OCC(=O)NCCCOC)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide?
The InChIKey is ACFAFTXLIFPUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-16-9-11-4-5-13(12(15)8-11)20-10-14(18)17-6-3-7-19-2/h4-5,8,16H,3,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide?
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide has a molecular weight of 345.24 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 63045317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).