2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine

C14H27N5O — CID 80800093

IUPAC2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine
SMILESCCCCCCC(C)Nc1nc(N)nc(OCCC)n1
InChIInChI=1S/C14H27N5O/c1-4-6-7-8-9-11(3)16-13-17-12(15)18-14(19-13)20-10-5-2/h11H,4-10H2,1-3H3,(H3,15,16,17,18,19)
InChIKeyKPPWNPLKSAFADU-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.01
Rot. Bonds10

About 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine

2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine (PubChem CID 80800093) has the molecular formula C14H27N5O and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine
PubChem CID80800093
Molecular FormulaC14H27N5O
Molecular Weight281.40 g/mol
Exact Mass281.22
IUPAC Name2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine
SMILESCCCCCCC(C)Nc1nc(N)nc(OCCC)n1
InChIInChI=1S/C14H27N5O/c1-4-6-7-8-9-11(3)16-13-17-12(15)18-14(19-13)20-10-5-2/h11H,4-10H2,1-3H3,(H3,15,16,17,18,19)
InChIKeyKPPWNPLKSAFADU-UHFFFAOYSA-N
XLogP3.01
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2-N-octan-2-yl-1,3,5-triazine-2,4-diamine
CID 80801244
2-N-(5-methylhexan-2-yl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80839472
2-N-pentan-3-yl-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80769885
2-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1,3-diol
CID 80842284
(2S)-2-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)amino]-3-methylbutan-1-ol
CID 80849068
2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80825223
2-N-(2-methylbutyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80833385
(4-octan-2-yloxy-6-propoxy-1,3,5-triazin-2-yl)hydrazine
CID 80906947
2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80778446
4-(3-methylbutoxy)-6-propoxy-1,3,5-triazin-2-amine
CID 80858156
4-N-ethyl-2-N-(5-methylhexan-2-yl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80819620
2-N-[1-(2-methylphenyl)ethyl]-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80783677

Frequently Asked Questions

What is the IUPAC name of 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine (CID 80800093) is 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine is CCCCCCC(C)Nc1nc(N)nc(OCCC)n1.
What is the InChIKey of 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine?
The InChIKey is KPPWNPLKSAFADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O/c1-4-6-7-8-9-11(3)16-13-17-12(15)18-14(19-13)20-10-5-2/h11H,4-10H2,1-3H3,(H3,15,16,17,18,19).
What are the key properties of 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine?
2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine has a molecular weight of 281.40 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-octan-2-yl-6-propoxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80800093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).