1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine

C13H30N6O2 — CID 22641216

IUPAC1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine
SMILESCCCCOCCCC.COC.Nc1nc(N)nc(N)n1
InChIInChI=1S/C8H18O.C3H6N6.C2H6O/c1-3-5-7-9-8-6-4-2;4-1-7-2(5)9-3(6)8-1;1-3-2/h3-8H2,1-2H3;(H6,4,5,6,7,8,9);1-2H3
InChIKeyFCGFWAVINZWHQQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.48
Rot. Bonds6

About 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine

1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine (PubChem CID 22641216) has the molecular formula C13H30N6O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine
PubChem CID22641216
Molecular FormulaC13H30N6O2
Molecular Weight302.42 g/mol
Exact Mass302.24
IUPAC Name1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine
SMILESCCCCOCCCC.COC.Nc1nc(N)nc(N)n1
InChIInChI=1S/C8H18O.C3H6N6.C2H6O/c1-3-5-7-9-8-6-4-2;4-1-7-2(5)9-3(6)8-1;1-3-2/h3-8H2,1-2H3;(H6,4,5,6,7,8,9);1-2H3
InChIKeyFCGFWAVINZWHQQ-UHFFFAOYSA-N
XLogP1.48
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine (CID 22641216) is 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine is CCCCOCCCC.COC.Nc1nc(N)nc(N)n1.
What is the InChIKey of 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine?
The InChIKey is FCGFWAVINZWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C3H6N6.C2H6O/c1-3-5-7-9-8-6-4-2;4-1-7-2(5)9-3(6)8-1;1-3-2/h3-8H2,1-2H3;(H6,4,5,6,7,8,9);1-2H3.
What are the key properties of 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine?
1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine has a molecular weight of 302.42 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;methoxymethane;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 22641216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).