2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide

C15H22BrNO3 — CID 63365838

IUPAC2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)COc1ccc(Br)cc1[C@H](C)O
InChIInChI=1S/C15H22BrNO3/c1-10(2)6-7-17-15(19)9-20-14-5-4-12(16)8-13(14)11(3)18/h4-5,8,10-11,18H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyHRHBYTAHYSBNOI-NSHDSACASA-N
MW344.25 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide

2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide (PubChem CID 63365838) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
PubChem CID63365838
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)COc1ccc(Br)cc1[C@H](C)O
InChIInChI=1S/C15H22BrNO3/c1-10(2)6-7-17-15(19)9-20-14-5-4-12(16)8-13(14)11(3)18/h4-5,8,10-11,18H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyHRHBYTAHYSBNOI-NSHDSACASA-N
XLogP3.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutyl)acetamide
CID 115401978
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
CID 63365818
2-(4-bromo-2-fluorophenoxy)-N-(3-methylbutyl)acetamide
CID 78766268
2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylacetamide
CID 55068634
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]-N-(3-methylbutyl)acetamide
CID 102946796
2-[2-[(1R)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
CID 63364835
2-[2-(1-hydroxyethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 61486616
2-[2-(2-aminoethyl)-4-bromophenoxy]-N-(3-methylbutyl)acetamide
CID 61487161
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylacetamide
CID 62369378
2-(4-bromophenoxy)-N-(3-methylbutyl)acetamide
CID 60625494
2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 62379921

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide (CID 63365838) is 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)COc1ccc(Br)cc1[C@H](C)O.
What is the InChIKey of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide?
The InChIKey is HRHBYTAHYSBNOI-NSHDSACASA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10(2)6-7-17-15(19)9-20-14-5-4-12(16)8-13(14)11(3)18/h4-5,8,10-11,18H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide?
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide has a molecular weight of 344.25 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 63365838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).