1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine

C18H19NO4 — CID 3100798

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine
SMILESc1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2
InChIInChI=1S/C18H19NO4/c1-3-7-17-15(5-1)20-11-13(22-17)9-19-10-14-12-21-16-6-2-4-8-18(16)23-14/h1-8,13-14,19H,9-12H2
InChIKeyNVVZMJKLSIWBPQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.26
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine (PubChem CID 3100798) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine
PubChem CID3100798
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine
SMILESc1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2
InChIInChI=1S/C18H19NO4/c1-3-7-17-15(5-1)20-11-13(22-17)9-19-10-14-12-21-16-6-2-4-8-18(16)23-14/h1-8,13-14,19H,9-12H2
InChIKeyNVVZMJKLSIWBPQ-UHFFFAOYSA-N
XLogP2.26
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine (CID 3100798) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine is c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine?
The InChIKey is NVVZMJKLSIWBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-7-17-15(5-1)20-11-13(22-17)9-19-10-14-12-21-16-6-2-4-8-18(16)23-14/h1-8,13-14,19H,9-12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine has a molecular weight of 313.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)methanamine is sourced from PubChem (CID 3100798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).