2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide

C13H14BrNO3 — CID 102948707

IUPAC2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(Br)ccc1[C@@H](C)O
InChIInChI=1S/C13H14BrNO3/c1-3-6-15-13(17)8-18-12-7-10(14)4-5-11(12)9(2)16/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m1/s1
InChIKeyYXCFYWGSNFYSMN-SECBINFHSA-N
MW312.16 g/mol
LogP1.63
Rot. Bonds5

About 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide

2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 102948707) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
PubChem CID102948707
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(Br)ccc1[C@@H](C)O
InChIInChI=1S/C13H14BrNO3/c1-3-6-15-13(17)8-18-12-7-10(14)4-5-11(12)9(2)16/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m1/s1
InChIKeyYXCFYWGSNFYSMN-SECBINFHSA-N
XLogP1.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylacetamide
CID 55068634
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78932178
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide
CID 62369865
2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N-tert-butylacetamide
CID 102948305
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
CID 63365818
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 107720581
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
CID 63365838
2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
CID 102948484
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide
CID 102947684
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide (CID 102948707) is 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cc(Br)ccc1[C@@H](C)O.
What is the InChIKey of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is YXCFYWGSNFYSMN-SECBINFHSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-6-15-13(17)8-18-12-7-10(14)4-5-11(12)9(2)16/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 312.16 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 102948707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).