N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine

C21H20N4O2 — CID 53248855

IUPACN-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc2c3ccncc3ccc2c2cc3c(cc12)OCO3
InChIInChI=1S/C21H20N4O2/c1-25(2)8-7-23-21-17-10-19-18(26-12-27-19)9-16(17)15-4-3-13-11-22-6-5-14(13)20(15)24-21/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24)
InChIKeyLJWBBFQDMXCIMF-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.64
Rot. Bonds4

About N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine

N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 53248855) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID53248855
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc2c3ccncc3ccc2c2cc3c(cc12)OCO3
InChIInChI=1S/C21H20N4O2/c1-25(2)8-7-23-21-17-10-19-18(26-12-27-19)9-16(17)15-4-3-13-11-22-6-5-14(13)20(15)24-21/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24)
InChIKeyLJWBBFQDMXCIMF-UHFFFAOYSA-N
XLogP3.64
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine (CID 53248855) is N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nc2c3ccncc3ccc2c2cc3c(cc12)OCO3.
What is the InChIKey of N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is LJWBBFQDMXCIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-25(2)8-7-23-21-17-10-19-18(26-12-27-19)9-16(17)15-4-3-13-11-22-6-5-14(13)20(15)24-21/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24).
What are the key properties of N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine?
N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 360.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 53248855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).