3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol

C16H25BrO2 — CID 21312579

IUPAC3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cc1ccc(CC(C)(C)CO)c(Br)c1
InChIInChI=1S/C16H25BrO2/c1-15(2,10-18)8-12-5-6-13(14(17)7-12)9-16(3,4)11-19/h5-7,18-19H,8-11H2,1-4H3
InChIKeyMILZIOFTTVODHP-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.57
Rot. Bonds6

About 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol

3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol (PubChem CID 21312579) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol
PubChem CID21312579
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cc1ccc(CC(C)(C)CO)c(Br)c1
InChIInChI=1S/C16H25BrO2/c1-15(2,10-18)8-12-5-6-13(14(17)7-12)9-16(3,4)11-19/h5-7,18-19H,8-11H2,1-4H3
InChIKeyMILZIOFTTVODHP-UHFFFAOYSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethylphenyl)-2,2-dimethylpropan-1-ol
CID 21254615
3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117466889
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791
3-(5-ethyl-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 94258956
2-(3-hydroxy-2,2-dimethylpropyl)phenol
CID 135339227
4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid
CID 81004360
1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
CID 118830117
2-chloro-1,4-bis(2,2-dimethylbutyl)benzene
CID 90334863
4-(3-hydroxy-2,2-dimethylpropyl)-2,6-dimethylphenol
CID 19088213
2-bromo-1-ethyl-4-propylbenzene
CID 67149961
3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 83230108
1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene
CID 175615022

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol (CID 21312579) is 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol is CC(C)(CO)Cc1ccc(CC(C)(C)CO)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol?
The InChIKey is MILZIOFTTVODHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-15(2,10-18)8-12-5-6-13(14(17)7-12)9-16(3,4)11-19/h5-7,18-19H,8-11H2,1-4H3.
What are the key properties of 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol?
3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol has a molecular weight of 329.28 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(3-hydroxy-2,2-dimethylpropyl)phenyl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 21312579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).