1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol

C16H23BrO3 — CID 103159097

IUPAC1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol
SMILESC[C@H](O)c1ccc(Br)cc1OCC(O)CC1CCCC1
InChIInChI=1S/C16H23BrO3/c1-11(18)15-7-6-13(17)9-16(15)20-10-14(19)8-12-4-2-3-5-12/h6-7,9,11-12,14,18-19H,2-5,8,10H2,1H3/t11-,14?/m0/s1
InChIKeyNXVSJQKTIXALPE-ZSOXZCCMSA-N
MW343.26 g/mol
LogP3.82
Rot. Bonds6

About 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol

1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol (PubChem CID 103159097) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol.

Molecular Properties

Compound Name1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol
PubChem CID103159097
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol
SMILESC[C@H](O)c1ccc(Br)cc1OCC(O)CC1CCCC1
InChIInChI=1S/C16H23BrO3/c1-11(18)15-7-6-13(17)9-16(15)20-10-14(19)8-12-4-2-3-5-12/h6-7,9,11-12,14,18-19H,2-5,8,10H2,1H3/t11-,14?/m0/s1
InChIKeyNXVSJQKTIXALPE-ZSOXZCCMSA-N
XLogP3.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(cyclopentylmethoxy)phenyl]ethanol
CID 102948328
4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103156157
(1S)-1-[4-bromo-2-(2-cyclopropylethoxy)phenyl]ethanol
CID 102949240
1-cyclopentyl-3-[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]propan-2-ol
CID 103159069
1-(3-bromophenoxy)-3-cyclopentylpropan-2-ol
CID 103160598
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(1R)-1-[4-bromo-2-(cyclopropylmethoxymethoxy)phenyl]ethanol
CID 106929847
1-cyclopentyl-3-(2-methoxyphenoxy)propan-2-ol
CID 103160603
1-cyclopentyl-3-[4-(1-hydroxyethyl)phenoxy]propan-2-ol
CID 103158944
(1R)-1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanol
CID 102948860
1-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]-3-cyclopentylpropan-2-ol
CID 103156690
1-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 102949274

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol?
The IUPAC name of 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol (CID 103159097) is 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol.
What is the SMILES notation for 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol?
The canonical SMILES for 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol is C[C@H](O)c1ccc(Br)cc1OCC(O)CC1CCCC1.
What is the InChIKey of 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol?
The InChIKey is NXVSJQKTIXALPE-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-11(18)15-7-6-13(17)9-16(15)20-10-14(19)8-12-4-2-3-5-12/h6-7,9,11-12,14,18-19H,2-5,8,10H2,1H3/t11-,14?/m0/s1.
What are the key properties of 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol?
1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol has a molecular weight of 343.26 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol is sourced from PubChem (CID 103159097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).