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

C15H21BrO3 — CID 115779296

IUPAC1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol
SMILESCOc1ccc(Br)cc1CC(O)CCC1CCCO1
InChIInChI=1S/C15H21BrO3/c1-18-15-7-4-12(16)9-11(15)10-13(17)5-6-14-3-2-8-19-14/h4,7,9,13-14,17H,2-3,5-6,8,10H2,1H3
InChIKeyWDTCEDWFAOMBBK-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.32
Rot. Bonds6

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

1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol (PubChem CID 115779296) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol
PubChem CID115779296
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol
SMILESCOc1ccc(Br)cc1CC(O)CCC1CCCO1
InChIInChI=1S/C15H21BrO3/c1-18-15-7-4-12(16)9-11(15)10-13(17)5-6-14-3-2-8-19-14/h4,7,9,13-14,17H,2-3,5-6,8,10H2,1H3
InChIKeyWDTCEDWFAOMBBK-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968
1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
CID 115817102
1-(5-bromo-2-methoxyphenyl)-4-cyclopentylbutan-2-ol
CID 115779341
1-(5-bromo-2-methoxyphenyl)-3-cyclobutylpropan-2-ol
CID 103169906
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol
CID 113291156
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953943
1-(3,4-dimethylphenyl)-4-(oxolan-2-yl)butan-2-ol
CID 65167117
1-(5-bromo-3-pyridinyl)-4-(oxolan-2-yl)butan-2-ol
CID 115833432
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
1-(2-methoxy-5-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65158286
1-(5-bromo-2-methoxyphenyl)undecan-2-ol
CID 115779222
1-(5-bromo-2-methoxyphenyl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927579

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol (CID 115779296) is 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol is COc1ccc(Br)cc1CC(O)CCC1CCCO1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol?
The InChIKey is WDTCEDWFAOMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-18-15-7-4-12(16)9-11(15)10-13(17)5-6-14-3-2-8-19-14/h4,7,9,13-14,17H,2-3,5-6,8,10H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol?
1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol has a molecular weight of 329.23 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol is sourced from PubChem (CID 115779296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).