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

C22H41ClN4O — CID 137497511

IUPAC4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
SMILESCCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(OC(C)C)n1
InChIInChI=1S/C22H41ClN4O/c1-5-7-9-11-13-15-17-27(18-16-14-12-10-8-6-2)21-24-20(23)25-22(26-21)28-19(3)4/h19H,5-18H2,1-4H3
InChIKeyLOOPJAAODUICBA-UHFFFAOYSA-N
MW413.05 g/mol
LogP6.84
Rot. Bonds17

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

4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine (PubChem CID 137497511) has the molecular formula C22H41ClN4O and a molecular weight of 413.05 g/mol. Its IUPAC name is 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
PubChem CID137497511
Molecular FormulaC22H41ClN4O
Molecular Weight413.05 g/mol
Exact Mass412.30
IUPAC Name4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
SMILESCCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(OC(C)C)n1
InChIInChI=1S/C22H41ClN4O/c1-5-7-9-11-13-15-17-27(18-16-14-12-10-8-6-2)21-24-20(23)25-22(26-21)28-19(3)4/h19H,5-18H2,1-4H3
InChIKeyLOOPJAAODUICBA-UHFFFAOYSA-N
XLogP6.84
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.05
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine
CID 137497516
4-chloro-6-octoxy-N,N-dioctyl-1,3,5-triazin-2-amine
CID 137497518
4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine
CID 137497520
4-chloro-N,N-dihexyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 141744038
(4,6-Dimethoxy-1,3,5-triazin-2-yl)-dodecyl-dimethylazanium
CID 153437824
2-[(4,6-Dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium
CID 162714587
2-[(4,6-Dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium
CID 162714589
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
Decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide
CID 163439897

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine (CID 137497511) is 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine is CCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(OC(C)C)n1.
What is the InChIKey of 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The InChIKey is LOOPJAAODUICBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClN4O/c1-5-7-9-11-13-15-17-27(18-16-14-12-10-8-6-2)21-24-20(23)25-22(26-21)28-19(3)4/h19H,5-18H2,1-4H3.
What are the key properties of 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine has a molecular weight of 413.05 g/mol, XLogP of 6.84, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dioctyl-6-propan-2-yloxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 137497511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).