2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine

C21H42N6O3 — CID 23758531

IUPAC2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCOCCOCCN)nc(OCCCC)n1
InChIInChI=1S/C21H42N6O3/c1-3-5-7-8-9-10-12-23-19-25-20(27-21(26-19)30-14-6-4-2)24-13-16-29-18-17-28-15-11-22/h3-18,22H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyLRNWQVRWYXOYIQ-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.23
Rot. Bonds21

About 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine

2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine (PubChem CID 23758531) has the molecular formula C21H42N6O3 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine
PubChem CID23758531
Molecular FormulaC21H42N6O3
Molecular Weight426.61 g/mol
Exact Mass426.33
IUPAC Name2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCOCCOCCN)nc(OCCCC)n1
InChIInChI=1S/C21H42N6O3/c1-3-5-7-8-9-10-12-23-19-25-20(27-21(26-19)30-14-6-4-2)24-13-16-29-18-17-28-15-11-22/h3-18,22H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyLRNWQVRWYXOYIQ-UHFFFAOYSA-N
XLogP3.23
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine
CID 13330166
[4-Ethoxy-6-(propylamino)(1,3,5-triazin-2-yl)]octylamine
CID 3124822
N-dodecyl-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 21558199
2-N-(1-butoxy-2-methoxyethyl)-1,3,5-triazine-2,4,6-triamine
CID 23206845
2-N,4-N-didodecyl-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 23295151
6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-cyclohexyl-2-N-cyclopentyl-1,3,5-triazine-2,4,6-triamine
CID 23816476
2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-octyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 23901115
6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-cyclooctyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
CID 23956851
2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58841545
2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-decyl-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 135300695
4-chloro-N-hexadecyl-6-(1,4,10-trioxa-7,13-diazacyclopentadec-7-yl)-1,3,5-triazin-2-amine
CID 144387717
2-N-(10-butoxydecyl)-1,3,5-triazine-2,4,6-triamine
CID 151651580

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine (CID 23758531) is 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine is CCCCCCCCNc1nc(NCCOCCOCCN)nc(OCCCC)n1.
What is the InChIKey of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine?
The InChIKey is LRNWQVRWYXOYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O3/c1-3-5-7-8-9-10-12-23-19-25-20(27-21(26-19)30-14-6-4-2)24-13-16-29-18-17-28-15-11-22/h3-18,22H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine?
2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine has a molecular weight of 426.61 g/mol, XLogP of 3.23, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-butoxy-4-N-octyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23758531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).