4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine

C27H51ClN4O — CID 137497518

IUPAC4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCOc1nc(Cl)nc(N(CCCCCCCC)CCCCCCCC)n1
InChIInChI=1S/C27H51ClN4O/c1-4-7-10-13-16-19-22-32(23-20-17-14-11-8-5-2)26-29-25(28)30-27(31-26)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyHRPFHGKONZWAAU-UHFFFAOYSA-N
MW483.19 g/mol
LogP8.79
Rot. Bonds23

About 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine

4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine (PubChem CID 137497518) has the molecular formula C27H51ClN4O and a molecular weight of 483.19 g/mol. Its IUPAC name is 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine
PubChem CID137497518
Molecular FormulaC27H51ClN4O
Molecular Weight483.19 g/mol
Exact Mass482.38
IUPAC Name4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCOc1nc(Cl)nc(N(CCCCCCCC)CCCCCCCC)n1
InChIInChI=1S/C27H51ClN4O/c1-4-7-10-13-16-19-22-32(23-20-17-14-11-8-5-2)26-29-25(28)30-27(31-26)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyHRPFHGKONZWAAU-UHFFFAOYSA-N
XLogP8.79
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.19
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine
CID 122498480
N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine
CID 137497510
4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 137497511
4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine
CID 137497515
4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine
CID 137497516
4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine
CID 137497520
10-[[4-[Bis(10-hydroxydecyl)amino]-6-chloro-1,3,5-triazin-2-yl]-(10-hydroxydecyl)amino]decan-1-ol
CID 140292036
8-[[4-[Bis(8-hydroxyoctyl)amino]-6-chloro-1,3,5-triazin-2-yl]-(8-hydroxyoctyl)amino]octan-1-ol
CID 140292039
4-chloro-N,N-dihexyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 141744038
Decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium
CID 162714597
18-[(4,6-Dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium
CID 162714609
18-[(4,6-Dichloro-1,3,5-triazin-2-yl)oxy]octadecyl-trimethylazanium;hydrobromide
CID 163713565

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine (CID 137497518) is 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine is CCCCCCCCOc1nc(Cl)nc(N(CCCCCCCC)CCCCCCCC)n1.
What is the InChIKey of 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine?
The InChIKey is HRPFHGKONZWAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51ClN4O/c1-4-7-10-13-16-19-22-32(23-20-17-14-11-8-5-2)26-29-25(28)30-27(31-26)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine?
4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine has a molecular weight of 483.19 g/mol, XLogP of 8.79, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 137497518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).