[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine

C11H12ClNO3 — CID 76912838

IUPAC[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESNCc1cc2c(cc1OCC=CCl)OCO2
InChIInChI=1S/C11H12ClNO3/c12-2-1-3-14-9-5-11-10(15-7-16-11)4-8(9)6-13/h1-2,4-5H,3,6-7,13H2
InChIKeyNTJQDTAOFDNZSE-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.01
Rot. Bonds4

About [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine

[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine (PubChem CID 76912838) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine.

Molecular Properties

Compound Name[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
PubChem CID76912838
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESNCc1cc2c(cc1OCC=CCl)OCO2
InChIInChI=1S/C11H12ClNO3/c12-2-1-3-14-9-5-11-10(15-7-16-11)4-8(9)6-13/h1-2,4-5H,3,6-7,13H2
InChIKeyNTJQDTAOFDNZSE-UHFFFAOYSA-N
XLogP2.01
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine?
The IUPAC name of [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine (CID 76912838) is [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine.
What is the SMILES notation for [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine?
The canonical SMILES for [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine is NCc1cc2c(cc1OCC=CCl)OCO2.
What is the InChIKey of [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine?
The InChIKey is NTJQDTAOFDNZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-2-1-3-14-9-5-11-10(15-7-16-11)4-8(9)6-13/h1-2,4-5H,3,6-7,13H2.
What are the key properties of [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine?
[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine has a molecular weight of 241.67 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine is sourced from PubChem (CID 76912838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).