2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol

C15H23BrO2 — CID 79448373

IUPAC2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol
SMILESCC(C)(C)CCC(CO)(CO)c1cccc(Br)c1
InChIInChI=1S/C15H23BrO2/c1-14(2,3)7-8-15(10-17,11-18)12-5-4-6-13(16)9-12/h4-6,9,17-18H,7-8,10-11H2,1-3H3
InChIKeyYVJGZFQPBBUBHZ-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.50
Rot. Bonds5

About 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol

2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol (PubChem CID 79448373) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol
PubChem CID79448373
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol
SMILESCC(C)(C)CCC(CO)(CO)c1cccc(Br)c1
InChIInChI=1S/C15H23BrO2/c1-14(2,3)7-8-15(10-17,11-18)12-5-4-6-13(16)9-12/h4-6,9,17-18H,7-8,10-11H2,1-3H3
InChIKeyYVJGZFQPBBUBHZ-UHFFFAOYSA-N
XLogP3.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
CID 142383072
2-benzyl-2-(3-bromophenyl)propane-1,3-diol
CID 79447171
2-(3-bromophenyl)propan-2-ol;ethanol
CID 144557078
2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol
CID 79449778
2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol
CID 106870763
4-amino-4-(3-bromophenyl)pentan-1-ol
CID 116861781
3-amino-2,2-bis(3-bromophenyl)propan-1-ol
CID 129196579
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
3-(3-bromophenyl)-3-methylbutan-2-amine
CID 83693037
3-(3-bromophenyl)pentan-3-ol
CID 57443482
2-(aminomethyl)-3-(3-bromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507304

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol?
The IUPAC name of 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol (CID 79448373) is 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol.
What is the SMILES notation for 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol?
The canonical SMILES for 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol is CC(C)(C)CCC(CO)(CO)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol?
The InChIKey is YVJGZFQPBBUBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-14(2,3)7-8-15(10-17,11-18)12-5-4-6-13(16)9-12/h4-6,9,17-18H,7-8,10-11H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol?
2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol has a molecular weight of 315.25 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol is sourced from PubChem (CID 79448373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).