2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide

C12H17BrN2O4 — CID 2991093

IUPAC2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNCCO)c(Br)cc1OCC(N)=O
InChIInChI=1S/C12H17BrN2O4/c1-18-10-4-8(6-15-2-3-16)9(13)5-11(10)19-7-12(14)17/h4-5,15-16H,2-3,6-7H2,1H3,(H2,14,17)
InChIKeyCTUIUUGROKNTCP-UHFFFAOYSA-N
MW333.18 g/mol
LogP0.40
Rot. Bonds8

About 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide

2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 2991093) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide
PubChem CID2991093
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNCCO)c(Br)cc1OCC(N)=O
InChIInChI=1S/C12H17BrN2O4/c1-18-10-4-8(6-15-2-3-16)9(13)5-11(10)19-7-12(14)17/h4-5,15-16H,2-3,6-7H2,1H3,(H2,14,17)
InChIKeyCTUIUUGROKNTCP-UHFFFAOYSA-N
XLogP0.40
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 2240591
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
2-[4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053988
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027057

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide (CID 2991093) is 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide is COc1cc(CNCCO)c(Br)cc1OCC(N)=O.
What is the InChIKey of 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is CTUIUUGROKNTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-18-10-4-8(6-15-2-3-16)9(13)5-11(10)19-7-12(14)17/h4-5,15-16H,2-3,6-7H2,1H3,(H2,14,17).
What are the key properties of 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide?
2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 333.18 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 2991093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).