2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol

C11H13ClO3 — CID 117329555

IUPAC2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc2c(c1Cl)OCO2
InChIInChI=1S/C11H13ClO3/c1-11(2,5-13)7-3-4-8-10(9(7)12)15-6-14-8/h3-4,13H,5-6H2,1-2H3
InChIKeyZUFUSDGZRKMJFA-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.34
Rot. Bonds2

About 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol

2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol (PubChem CID 117329555) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
PubChem CID117329555
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc2c(c1Cl)OCO2
InChIInChI=1S/C11H13ClO3/c1-11(2,5-13)7-3-4-8-10(9(7)12)15-6-14-8/h3-4,13H,5-6H2,1-2H3
InChIKeyZUFUSDGZRKMJFA-UHFFFAOYSA-N
XLogP2.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117318443
2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol
CID 117349253
5-(2-hydroxypropan-2-yl)-1,3-benzodioxol-4-ol
CID 117286045
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
2-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117458635
(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117289542
2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117358844
4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
CID 83693436
2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine
CID 83830382
2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117321978
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 115640800

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol (CID 117329555) is 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol is CC(C)(CO)c1ccc2c(c1Cl)OCO2.
What is the InChIKey of 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol?
The InChIKey is ZUFUSDGZRKMJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-11(2,5-13)7-3-4-8-10(9(7)12)15-6-14-8/h3-4,13H,5-6H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol?
2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol has a molecular weight of 228.67 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 117329555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).