5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine

C21H22N4O2 — CID 155763812

IUPAC5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine
SMILESCN(C)Cc1cccc(Nc2cc(-c3cccc4c3OCCO4)cnn2)c1
InChIInChI=1S/C21H22N4O2/c1-25(2)14-15-5-3-6-17(11-15)23-20-12-16(13-22-24-20)18-7-4-8-19-21(18)27-10-9-26-19/h3-8,11-13H,9-10,14H2,1-2H3,(H,23,24)
InChIKeyYXSJVPLCPXXQTA-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.72
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine

5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine (PubChem CID 155763812) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine
PubChem CID155763812
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine
SMILESCN(C)Cc1cccc(Nc2cc(-c3cccc4c3OCCO4)cnn2)c1
InChIInChI=1S/C21H22N4O2/c1-25(2)14-15-5-3-6-17(11-15)23-20-12-16(13-22-24-20)18-7-4-8-19-21(18)27-10-9-26-19/h3-8,11-13H,9-10,14H2,1-2H3,(H,23,24)
InChIKeyYXSJVPLCPXXQTA-UHFFFAOYSA-N
XLogP3.72
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine (CID 155763812) is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine is CN(C)Cc1cccc(Nc2cc(-c3cccc4c3OCCO4)cnn2)c1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine?
The InChIKey is YXSJVPLCPXXQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25(2)14-15-5-3-6-17(11-15)23-20-12-16(13-22-24-20)18-7-4-8-19-21(18)27-10-9-26-19/h3-8,11-13H,9-10,14H2,1-2H3,(H,23,24).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine?
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine has a molecular weight of 362.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine is sourced from PubChem (CID 155763812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).