1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol

C15H21BrO3 — CID 105104739

IUPAC1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol
SMILESCOc1ccc(Br)c(C(O)CCCC2CCCO2)c1
InChIInChI=1S/C15H21BrO3/c1-18-12-7-8-14(16)13(10-12)15(17)6-2-4-11-5-3-9-19-11/h7-8,10-11,15,17H,2-6,9H2,1H3
InChIKeyTVAGEHLJCQIJSA-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.84
Rot. Bonds6

About 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol

1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol (PubChem CID 105104739) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol
PubChem CID105104739
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol
SMILESCOc1ccc(Br)c(C(O)CCCC2CCCO2)c1
InChIInChI=1S/C15H21BrO3/c1-18-12-7-8-14(16)13(10-12)15(17)6-2-4-11-5-3-9-19-11/h7-8,10-11,15,17H,2-6,9H2,1H3
InChIKeyTVAGEHLJCQIJSA-UHFFFAOYSA-N
XLogP3.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156141
1-(4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65160366
(1S)-1-[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 82001183
1-(2,4-dimethylphenyl)-4-(oxolan-2-yl)butan-1-ol
CID 65161655
1-(2-fluoro-4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 81304740
1-(2-bromo-5-methoxyphenyl)nonan-1-ol
CID 105085691
2-[3-chloro-3-(4-methoxy-2-methylphenyl)propyl]oxolane
CID 65157754
1-(4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65167486
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158
1-[4-(difluoromethoxy)phenyl]-4-(oxolan-2-yl)butan-1-ol
CID 65161859
1-(2-methoxy-5-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65158286
3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
CID 82867375

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol (CID 105104739) is 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol is COc1ccc(Br)c(C(O)CCCC2CCCO2)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol?
The InChIKey is TVAGEHLJCQIJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-18-12-7-8-14(16)13(10-12)15(17)6-2-4-11-5-3-9-19-11/h7-8,10-11,15,17H,2-6,9H2,1H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol?
1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol has a molecular weight of 329.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol is sourced from PubChem (CID 105104739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).