2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine

C20H37N5O3 — CID 58341514

IUPAC2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(COC)c1nc(C2CCC(C)CC2)nc(N(C)COC)n1
InChIInChI=1S/C20H37N5O3/c1-6-7-12-28-15-25(14-27-5)20-22-18(17-10-8-16(2)9-11-17)21-19(23-20)24(3)13-26-4/h16-17H,6-15H2,1-5H3
InChIKeyNDCJLYLEQWZSPH-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.39
Rot. Bonds12

About 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine

2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine (PubChem CID 58341514) has the molecular formula C20H37N5O3 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine
PubChem CID58341514
Molecular FormulaC20H37N5O3
Molecular Weight395.55 g/mol
Exact Mass395.29
IUPAC Name2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(COC)c1nc(C2CCC(C)CC2)nc(N(C)COC)n1
InChIInChI=1S/C20H37N5O3/c1-6-7-12-28-15-25(14-27-5)20-22-18(17-10-8-16(2)9-11-17)21-19(23-20)24(3)13-26-4/h16-17H,6-15H2,1-5H3
InChIKeyNDCJLYLEQWZSPH-UHFFFAOYSA-N
XLogP3.39
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
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 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine (CID 58341514) is 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine is CCCCOCN(COC)c1nc(C2CCC(C)CC2)nc(N(C)COC)n1.
What is the InChIKey of 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NDCJLYLEQWZSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O3/c1-6-7-12-28-15-25(14-27-5)20-22-18(17-10-8-16(2)9-11-17)21-19(23-20)24(3)13-26-4/h16-17H,6-15H2,1-5H3.
What are the key properties of 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine?
2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 395.55 g/mol, XLogP of 3.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(butoxymethyl)-2-N,4-N-bis(methoxymethyl)-4-N-methyl-6-(4-methylcyclohexyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58341514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).