2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide

C15H21BrN2O3 — CID 63058368

IUPAC2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(Br)cc1CNCCOC
InChIInChI=1S/C15H21BrN2O3/c1-3-6-18-15(19)11-21-14-5-4-13(16)9-12(14)10-17-7-8-20-2/h3-5,9,17H,1,6-8,10-11H2,2H3,(H,18,19)
InChIKeyKBOQYXBBKFASDC-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.87
Rot. Bonds10

About 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide

2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide (PubChem CID 63058368) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide
PubChem CID63058368
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(Br)cc1CNCCOC
InChIInChI=1S/C15H21BrN2O3/c1-3-6-18-15(19)11-21-14-5-4-13(16)9-12(14)10-17-7-8-20-2/h3-5,9,17H,1,6-8,10-11H2,2H3,(H,18,19)
InChIKeyKBOQYXBBKFASDC-UHFFFAOYSA-N
XLogP1.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]-N-prop-2-enylacetamide
CID 63324753
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053957
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 63056502
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63056501
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053956
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide
CID 63060124
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 60882931
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 113473381
2-[2-(ethylaminomethyl)-4-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 61487646
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027059
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide
CID 60881072
4-amino-3-[2-(2-methoxyethylamino)-2-oxoethoxy]-N-prop-2-enylbenzamide
CID 93216570

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide (CID 63058368) is 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccc(Br)cc1CNCCOC.
What is the InChIKey of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide?
The InChIKey is KBOQYXBBKFASDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-6-18-15(19)11-21-14-5-4-13(16)9-12(14)10-17-7-8-20-2/h3-5,9,17H,1,6-8,10-11H2,2H3,(H,18,19).
What are the key properties of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide?
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide has a molecular weight of 357.25 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 63058368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).