4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine

C13H20N2O3 — CID 83001063

IUPAC4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine
SMILESCOc1cc(N)c(NC2CCCOC2)cc1OC
InChIInChI=1S/C13H20N2O3/c1-16-12-6-10(14)11(7-13(12)17-2)15-9-4-3-5-18-8-9/h6-7,9,15H,3-5,8,14H2,1-2H3
InChIKeyBACSPDOHHJGBAN-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.88
Rot. Bonds4

About 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine

4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine (PubChem CID 83001063) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine
PubChem CID83001063
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine
SMILESCOc1cc(N)c(NC2CCCOC2)cc1OC
InChIInChI=1S/C13H20N2O3/c1-16-12-6-10(14)11(7-13(12)17-2)15-9-4-3-5-18-8-9/h6-7,9,15H,3-5,8,14H2,1-2H3
InChIKeyBACSPDOHHJGBAN-UHFFFAOYSA-N
XLogP1.88
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine?
The IUPAC name of 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine (CID 83001063) is 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine is COc1cc(N)c(NC2CCCOC2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine?
The InChIKey is BACSPDOHHJGBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-16-12-6-10(14)11(7-13(12)17-2)15-9-4-3-5-18-8-9/h6-7,9,15H,3-5,8,14H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine?
4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine has a molecular weight of 252.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 83001063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).