1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol

C14H21BrO3 — CID 103027436

IUPAC1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
SMILESCOc1ccc(CC(O)CC(C)(C)OC)cc1Br
InChIInChI=1S/C14H21BrO3/c1-14(2,18-4)9-11(16)7-10-5-6-13(17-3)12(15)8-10/h5-6,8,11,16H,7,9H2,1-4H3
InChIKeyPWRLHNLVDKYJNE-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.18
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol

1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol (PubChem CID 103027436) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
PubChem CID103027436
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
SMILESCOc1ccc(CC(O)CC(C)(C)OC)cc1Br
InChIInChI=1S/C14H21BrO3/c1-14(2,18-4)9-11(16)7-10-5-6-13(17-3)12(15)8-10/h5-6,8,11,16H,7,9H2,1-4H3
InChIKeyPWRLHNLVDKYJNE-UHFFFAOYSA-N
XLogP3.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027437
1-(3,4-dimethylphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027435
1-(3-bromo-4-methoxyphenyl)undecan-2-ol
CID 115779355
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115779392
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119209
1-(3-bromo-4-methoxyphenyl)-3-(1-methoxycyclobutyl)propan-2-ol
CID 103560049
3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol
CID 79496145
2-(3-bromo-4-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 115779535
1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol (CID 103027436) is 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol is COc1ccc(CC(O)CC(C)(C)OC)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol?
The InChIKey is PWRLHNLVDKYJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-14(2,18-4)9-11(16)7-10-5-6-13(17-3)12(15)8-10/h5-6,8,11,16H,7,9H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol?
1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol has a molecular weight of 317.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol is sourced from PubChem (CID 103027436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).