(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol

C10H13BrO3 — CID 79005339

IUPAC(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol
SMILESCOCOc1ccc(Br)cc1[C@H](C)O
InChIInChI=1S/C10H13BrO3/c1-7(12)9-5-8(11)3-4-10(9)14-6-13-2/h3-5,7,12H,6H2,1-2H3/t7-/m0/s1
InChIKeyJETSBISFJLGYGW-ZETCQYMHSA-N
MW261.12 g/mol
LogP2.49
Rot. Bonds4

About (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol

(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol (PubChem CID 79005339) has the molecular formula C10H13BrO3 and a molecular weight of 261.12 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol
PubChem CID79005339
Molecular FormulaC10H13BrO3
Molecular Weight261.12 g/mol
Exact Mass260.00
IUPAC Name(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol
SMILESCOCOc1ccc(Br)cc1[C@H](C)O
InChIInChI=1S/C10H13BrO3/c1-7(12)9-5-8(11)3-4-10(9)14-6-13-2/h3-5,7,12H,6H2,1-2H3/t7-/m0/s1
InChIKeyJETSBISFJLGYGW-ZETCQYMHSA-N
XLogP2.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-2-(ethoxymethoxy)phenyl]ethanol
CID 65369644
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
(1S)-1-[5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanol
CID 104564070
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113258
(1R)-1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81114812
1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
(1R)-1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78932320
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63987177

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol (CID 79005339) is (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol is COCOc1ccc(Br)cc1[C@H](C)O.
What is the InChIKey of (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol?
The InChIKey is JETSBISFJLGYGW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-7(12)9-5-8(11)3-4-10(9)14-6-13-2/h3-5,7,12H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol?
(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol has a molecular weight of 261.12 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol is sourced from PubChem (CID 79005339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).