2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol

C17H20N4O2 — CID 163373963

IUPAC2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol
SMILESNCC12CC(COc3cc(-c4ccccc4O)nnc3N)(C1)C2
InChIInChI=1S/C17H20N4O2/c18-9-16-6-17(7-16,8-16)10-23-14-5-12(20-21-15(14)19)11-3-1-2-4-13(11)22/h1-5,22H,6-10,18H2,(H2,19,21)
InChIKeyNBBIJEXGHLIWRF-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.94
Rot. Bonds5

About 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol

2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol (PubChem CID 163373963) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol
PubChem CID163373963
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol
SMILESNCC12CC(COc3cc(-c4ccccc4O)nnc3N)(C1)C2
InChIInChI=1S/C17H20N4O2/c18-9-16-6-17(7-16,8-16)10-23-14-5-12(20-21-15(14)19)11-3-1-2-4-13(11)22/h1-5,22H,6-10,18H2,(H2,19,21)
InChIKeyNBBIJEXGHLIWRF-UHFFFAOYSA-N
XLogP1.94
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol (CID 163373963) is 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol is NCC12CC(COc3cc(-c4ccccc4O)nnc3N)(C1)C2.
What is the InChIKey of 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol?
The InChIKey is NBBIJEXGHLIWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c18-9-16-6-17(7-16,8-16)10-23-14-5-12(20-21-15(14)19)11-3-1-2-4-13(11)22/h1-5,22H,6-10,18H2,(H2,19,21).
What are the key properties of 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol?
2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol has a molecular weight of 312.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 163373963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).