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

C12H18N2O3 — CID 13000218

IUPAC4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine
SMILESCOc1cc(N)c(NC2CCCO2)cc1OC
InChIInChI=1S/C12H18N2O3/c1-15-10-6-8(13)9(7-11(10)16-2)14-12-4-3-5-17-12/h6-7,12,14H,3-5,13H2,1-2H3
InChIKeyVEZDIJNUCMCCHJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.83
Rot. Bonds4

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

4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine (PubChem CID 13000218) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine
PubChem CID13000218
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine
SMILESCOc1cc(N)c(NC2CCCO2)cc1OC
InChIInChI=1S/C12H18N2O3/c1-15-10-6-8(13)9(7-11(10)16-2)14-12-4-3-5-17-12/h6-7,12,14H,3-5,13H2,1-2H3
InChIKeyVEZDIJNUCMCCHJ-UHFFFAOYSA-N
XLogP1.83
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.83
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-(oxolan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine (CID 13000218) is 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine is COc1cc(N)c(NC2CCCO2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine?
The InChIKey is VEZDIJNUCMCCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-15-10-6-8(13)9(7-11(10)16-2)14-12-4-3-5-17-12/h6-7,12,14H,3-5,13H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine?
4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine has a molecular weight of 238.29 g/mol, XLogP of 1.83, 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-(oxolan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 13000218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).