1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol

C11H13ClO3 — CID 83988195

IUPAC1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
SMILESCCCC(O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H13ClO3/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10/h4-5,9,13H,2-3,6H2,1H3
InChIKeyUJIPYSHPRSYOTJ-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.90
Rot. Bonds3

About 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol

1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol (PubChem CID 83988195) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
PubChem CID83988195
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
SMILESCCCC(O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H13ClO3/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10/h4-5,9,13H,2-3,6H2,1H3
InChIKeyUJIPYSHPRSYOTJ-UHFFFAOYSA-N
XLogP2.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171271368
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171271371
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
CID 114875916
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
CID 43152836
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
3-chloro-4-(1-hydroxybutyl)phenol
CID 154088459
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol?
The IUPAC name of 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol (CID 83988195) is 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol.
What is the SMILES notation for 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol?
The canonical SMILES for 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol is CCCC(O)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol?
The InChIKey is UJIPYSHPRSYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10/h4-5,9,13H,2-3,6H2,1H3.
What are the key properties of 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol?
1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol has a molecular weight of 228.67 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol is sourced from PubChem (CID 83988195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).