5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole

C21H25ClO4 — CID 163613157

IUPAC5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole
SMILESCCCc1cc2c(cc1CCl)OCO2.CCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13ClO2.C10H12O2/c1-2-3-8-4-10-11(14-7-13-10)5-9(8)6-12;1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-5H,2-3,6-7H2,1H3;4-6H,2-3,7H2,1H3
InChIKeyHHRMNIZOYXRFMQ-UHFFFAOYSA-N
MW376.88 g/mol
LogP5.47
Rot. Bonds5

About 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole

5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole (PubChem CID 163613157) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole
PubChem CID163613157
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Name5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole
SMILESCCCc1cc2c(cc1CCl)OCO2.CCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13ClO2.C10H12O2/c1-2-3-8-4-10-11(14-7-13-10)5-9(8)6-12;1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-5H,2-3,6-7H2,1H3;4-6H,2-3,7H2,1H3
InChIKeyHHRMNIZOYXRFMQ-UHFFFAOYSA-N
XLogP5.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.88
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
3-propyl-6,11-dihydrobenzo[c][1,6]benzodioxocine
CID 123726273
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
5-(propoxymethyl)-6-propyl-1,3-benzodioxole
CID 91665385
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole?
The IUPAC name of 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole (CID 163613157) is 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole.
What is the SMILES notation for 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole?
The canonical SMILES for 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole is CCCc1cc2c(cc1CCl)OCO2.CCCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole?
The InChIKey is HHRMNIZOYXRFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2.C10H12O2/c1-2-3-8-4-10-11(14-7-13-10)5-9(8)6-12;1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-5H,2-3,6-7H2,1H3;4-6H,2-3,7H2,1H3.
What are the key properties of 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole?
5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole has a molecular weight of 376.88 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole is sourced from PubChem (CID 163613157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).