1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine

C11H13NO2 — CID 83636881

IUPAC1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESC=CC(N)c1cc2c(cc1C)OCO2
InChIInChI=1S/C11H13NO2/c1-3-9(12)8-5-11-10(4-7(8)2)13-6-14-11/h3-5,9H,1,6,12H2,2H3
InChIKeyKNCFZCCRYOGVNR-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.91
Rot. Bonds2

About 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine

1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine (PubChem CID 83636881) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
PubChem CID83636881
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESC=CC(N)c1cc2c(cc1C)OCO2
InChIInChI=1S/C11H13NO2/c1-3-9(12)8-5-11-10(4-7(8)2)13-6-14-11/h3-5,9H,1,6,12H2,2H3
InChIKeyKNCFZCCRYOGVNR-UHFFFAOYSA-N
XLogP1.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131174604
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131223734
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 116947211
1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
4-[(1R)-1-aminoprop-2-enyl]-2,5-dimethylphenol
CID 130612517
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
2-amino-N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 116850457

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine (CID 83636881) is 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine.
What is the SMILES notation for 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The canonical SMILES for 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine is C=CC(N)c1cc2c(cc1C)OCO2.
What is the InChIKey of 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The InChIKey is KNCFZCCRYOGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-9(12)8-5-11-10(4-7(8)2)13-6-14-11/h3-5,9H,1,6,12H2,2H3.
What are the key properties of 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine has a molecular weight of 191.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 83636881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).