2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine

C8H15N5 — CID 11972200

IUPAC2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)CCNc1ncnc(N)n1
InChIInChI=1S/C8H15N5/c1-6(2)3-4-10-8-12-5-11-7(9)13-8/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12,13)
InChIKeyPFVQOSSDDOMOQK-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.91
Rot. Bonds4

About 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine

2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine (PubChem CID 11972200) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine
PubChem CID11972200
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)CCNc1ncnc(N)n1
InChIInChI=1S/C8H15N5/c1-6(2)3-4-10-8-12-5-11-7(9)13-8/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12,13)
InChIKeyPFVQOSSDDOMOQK-UHFFFAOYSA-N
XLogP0.91
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine (CID 11972200) is 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine is CC(C)CCNc1ncnc(N)n1.
What is the InChIKey of 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PFVQOSSDDOMOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5/c1-6(2)3-4-10-8-12-5-11-7(9)13-8/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12,13).
What are the key properties of 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 181.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11972200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).