2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide

C13H18BrNO3 — CID 63365818

IUPAC2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc(Br)cc1[C@@H](C)O
InChIInChI=1S/C13H18BrNO3/c1-3-6-15-13(17)8-18-12-5-4-10(14)7-11(12)9(2)16/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyZQAQRIPSUFIGPE-SECBINFHSA-N
MW316.20 g/mol
LogP2.41
Rot. Bonds6

About 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide

2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide (PubChem CID 63365818) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
PubChem CID63365818
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc(Br)cc1[C@@H](C)O
InChIInChI=1S/C13H18BrNO3/c1-3-6-15-13(17)8-18-12-5-4-10(14)7-11(12)9(2)16/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyZQAQRIPSUFIGPE-SECBINFHSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
CID 63365838
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylacetamide
CID 62369378
2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylacetamide
CID 55068634
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
2-[2-(1-hydroxyethyl)phenoxy]-N-propylacetamide
CID 43503995
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 78932283
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutyl)acetamide
CID 115401978
2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 62379921
2-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]-N-(2-methoxyethyl)acetamide
CID 78933862
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 102948707

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide?
The IUPAC name of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide (CID 63365818) is 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide?
The canonical SMILES for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide is CCCNC(=O)COc1ccc(Br)cc1[C@@H](C)O.
What is the InChIKey of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide?
The InChIKey is ZQAQRIPSUFIGPE-SECBINFHSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-6-15-13(17)8-18-12-5-4-10(14)7-11(12)9(2)16/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide?
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide has a molecular weight of 316.20 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide is sourced from PubChem (CID 63365818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).