(4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine

C10H13NO4 — CID 42647358

IUPAC(4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine
SMILESCOc1cc(CN)c(OC)c2c1OCO2
InChIInChI=1S/C10H13NO4/c1-12-7-3-6(4-11)8(13-2)10-9(7)14-5-15-10/h3H,4-5,11H2,1-2H3
InChIKeyJWWLOGFPHCXLLW-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.89
Rot. Bonds3

About (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine

(4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine (PubChem CID 42647358) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound Name(4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine
PubChem CID42647358
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine
SMILESCOc1cc(CN)c(OC)c2c1OCO2
InChIInChI=1S/C10H13NO4/c1-12-7-3-6(4-11)8(13-2)10-9(7)14-5-15-10/h3H,4-5,11H2,1-2H3
InChIKeyJWWLOGFPHCXLLW-UHFFFAOYSA-N
XLogP0.89
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine (CID 42647358) is (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine is COc1cc(CN)c(OC)c2c1OCO2.
What is the InChIKey of (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is JWWLOGFPHCXLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-12-7-3-6(4-11)8(13-2)10-9(7)14-5-15-10/h3H,4-5,11H2,1-2H3.
What are the key properties of (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine?
(4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 211.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethoxy-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 42647358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).