1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol

C12H26N6O2 — CID 19020904

IUPAC1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol
SMILESCCCCOCCCC.Nc1nc(N)nc(NCO)n1
InChIInChI=1S/C8H18O.C4H8N6O/c1-3-5-7-9-8-6-4-2;5-2-8-3(6)10-4(9-2)7-1-11/h3-8H2,1-2H3;11H,1H2,(H5,5,6,7,8,9,10)
InChIKeyPKLHCRRRAZMHNM-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.00
Rot. Bonds8

About 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol

1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol (PubChem CID 19020904) has the molecular formula C12H26N6O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol.

Molecular Properties

Compound Name1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol
PubChem CID19020904
Molecular FormulaC12H26N6O2
Molecular Weight286.38 g/mol
Exact Mass286.21
IUPAC Name1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol
SMILESCCCCOCCCC.Nc1nc(N)nc(NCO)n1
InChIInChI=1S/C8H18O.C4H8N6O/c1-3-5-7-9-8-6-4-2;5-2-8-3(6)10-4(9-2)7-1-11/h3-8H2,1-2H3;11H,1H2,(H5,5,6,7,8,9,10)
InChIKeyPKLHCRRRAZMHNM-UHFFFAOYSA-N
XLogP1.00
TPSA132.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol?
The IUPAC name of 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol (CID 19020904) is 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol.
What is the SMILES notation for 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol?
The canonical SMILES for 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol is CCCCOCCCC.Nc1nc(N)nc(NCO)n1.
What is the InChIKey of 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol?
The InChIKey is PKLHCRRRAZMHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H8N6O/c1-3-5-7-9-8-6-4-2;5-2-8-3(6)10-4(9-2)7-1-11/h3-8H2,1-2H3;11H,1H2,(H5,5,6,7,8,9,10).
What are the key properties of 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol?
1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol has a molecular weight of 286.38 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol is sourced from PubChem (CID 19020904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).