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

C15H23BrO2 — CID 79446991

IUPAC2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol
SMILESCCCC(C)CC(CO)(CO)c1ccccc1Br
InChIInChI=1S/C15H23BrO2/c1-3-6-12(2)9-15(10-17,11-18)13-7-4-5-8-14(13)16/h4-5,7-8,12,17-18H,3,6,9-11H2,1-2H3
InChIKeyMHGLXSUDDHYLHP-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.50
Rot. Bonds7

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

2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol (PubChem CID 79446991) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol
PubChem CID79446991
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol
SMILESCCCC(C)CC(CO)(CO)c1ccccc1Br
InChIInChI=1S/C15H23BrO2/c1-3-6-12(2)9-15(10-17,11-18)13-7-4-5-8-14(13)16/h4-5,7-8,12,17-18H,3,6,9-11H2,1-2H3
InChIKeyMHGLXSUDDHYLHP-UHFFFAOYSA-N
XLogP3.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

2-(2-methylpentyl)-2-phenylpropane-1,3-diol
CID 79449866
2-(4-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol
CID 79447915
2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol
CID 79448106
2-(2-bromophenyl)-3-methylhexan-2-amine
CID 107892316
1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
CID 79455447
2-(2-bromophenyl)-2-[(4-fluorophenyl)methyl]propane-1,3-diol
CID 79448193
2-(2-bromophenyl)-2,2-difluoroethanol
CID 91926417
2-(2-ethylhexyl)-2-(2-fluorophenyl)propane-1,3-diol
CID 79447728
1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene
CID 79456211
2-(2-bromophenyl)-6-methylheptan-2-ol
CID 83157247
2-(2-bromophenyl)-2-[(2,3-dichlorophenyl)methyl]propane-1,3-diol
CID 107310880
2,6-dibromo-N-(2-methylpentyl)aniline
CID 107597227

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol?
The IUPAC name of 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol (CID 79446991) is 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol?
The canonical SMILES for 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol is CCCC(C)CC(CO)(CO)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol?
The InChIKey is MHGLXSUDDHYLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-3-6-12(2)9-15(10-17,11-18)13-7-4-5-8-14(13)16/h4-5,7-8,12,17-18H,3,6,9-11H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol?
2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol has a molecular weight of 315.25 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol is sourced from PubChem (CID 79446991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).