N-methyl-1,3-benzodioxol-5-amine

C8H9NO2 — CID 10606919

IUPACN-methyl-1,3-benzodioxol-5-amine
SMILESCNc1ccc2c(c1)OCO2
InChIInChI=1S/C8H9NO2/c1-9-6-2-3-7-8(4-6)11-5-10-7/h2-4,9H,5H2,1H3
InChIKeyLVHVNEHCBSZOEN-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.46
Rot. Bonds1

About N-methyl-1,3-benzodioxol-5-amine

N-methyl-1,3-benzodioxol-5-amine (PubChem CID 10606919) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is N-methyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-methyl-1,3-benzodioxol-5-amine
PubChem CID10606919
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC NameN-methyl-1,3-benzodioxol-5-amine
SMILESCNc1ccc2c(c1)OCO2
InChIInChI=1S/C8H9NO2/c1-9-6-2-3-7-8(4-6)11-5-10-7/h2-4,9H,5H2,1H3
InChIKeyLVHVNEHCBSZOEN-UHFFFAOYSA-N
XLogP1.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-methyl-1,3-benzodioxol-5-amine (CID 10606919) is N-methyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-methyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-methyl-1,3-benzodioxol-5-amine is CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-methyl-1,3-benzodioxol-5-amine?
The InChIKey is LVHVNEHCBSZOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-9-6-2-3-7-8(4-6)11-5-10-7/h2-4,9H,5H2,1H3.
What are the key properties of N-methyl-1,3-benzodioxol-5-amine?
N-methyl-1,3-benzodioxol-5-amine has a molecular weight of 151.16 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 10606919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).