2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide

C14H19BrN2O3 — CID 4722322

IUPAC2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide
SMILESC=CCNCc1cc(Br)c(OCC(N)=O)c(OCC)c1
InChIInChI=1S/C14H19BrN2O3/c1-3-5-17-8-10-6-11(15)14(20-9-13(16)18)12(7-10)19-4-2/h3,6-7,17H,1,4-5,8-9H2,2H3,(H2,16,18)
InChIKeyLEYRKPUDBSCTPR-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.99
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide

2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide (PubChem CID 4722322) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide
PubChem CID4722322
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide
SMILESC=CCNCc1cc(Br)c(OCC(N)=O)c(OCC)c1
InChIInChI=1S/C14H19BrN2O3/c1-3-5-17-8-10-6-11(15)14(20-9-13(16)18)12(7-10)19-4-2/h3,6-7,17H,1,4-5,8-9H2,2H3,(H2,16,18)
InChIKeyLEYRKPUDBSCTPR-UHFFFAOYSA-N
XLogP1.99
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.99
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-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290905
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide
CID 653263
2-[2-bromo-6-methoxy-4-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17291007
2-[4-[(2-adamantylamino)methyl]-2-bromo-6-ethoxyphenoxy]acetamide
CID 4721754
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
CID 4717931
3-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]propanamide
CID 43626960
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 43626905
2-[2-bromo-6-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide
CID 17155901
N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
CID 60889473

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide (CID 4722322) is 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide is C=CCNCc1cc(Br)c(OCC(N)=O)c(OCC)c1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide?
The InChIKey is LEYRKPUDBSCTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-5-17-8-10-6-11(15)14(20-9-13(16)18)12(7-10)19-4-2/h3,6-7,17H,1,4-5,8-9H2,2H3,(H2,16,18).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide?
2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide has a molecular weight of 343.22 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 4722322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).