N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine

C18H33ClN4O — CID 122498480

IUPACN-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCOc1nc(Cl)nc(N(C)CCCC)n1
InChIInChI=1S/C18H33ClN4O/c1-4-6-8-9-10-11-12-13-15-24-18-21-16(19)20-17(22-18)23(3)14-7-5-2/h4-15H2,1-3H3
InChIKeyHFWUUWMVZGQEND-UHFFFAOYSA-N
MW356.94 g/mol
LogP5.28
Rot. Bonds14

About N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine

N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine (PubChem CID 122498480) has the molecular formula C18H33ClN4O and a molecular weight of 356.94 g/mol. Its IUPAC name is N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine
PubChem CID122498480
Molecular FormulaC18H33ClN4O
Molecular Weight356.94 g/mol
Exact Mass356.23
IUPAC NameN-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCOc1nc(Cl)nc(N(C)CCCC)n1
InChIInChI=1S/C18H33ClN4O/c1-4-6-8-9-10-11-12-13-15-24-18-21-16(19)20-17(22-18)23(3)14-7-5-2/h4-15H2,1-3H3
InChIKeyHFWUUWMVZGQEND-UHFFFAOYSA-N
XLogP5.28
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.94
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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
N'-(4-chloro-6-nonoxy-1,3,5-triazin-2-yl)ethane-1,2-diamine;ethane
CID 145295906
2-N,4-N-diethyl-6-octadecoxy-1,3,5-triazine-2,4-diamine
CID 146196905
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
4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine
CID 170335529

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine?
The IUPAC name of N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine (CID 122498480) is N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine is CCCCCCCCCCOc1nc(Cl)nc(N(C)CCCC)n1.
What is the InChIKey of N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine?
The InChIKey is HFWUUWMVZGQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClN4O/c1-4-6-8-9-10-11-12-13-15-24-18-21-16(19)20-17(22-18)23(3)14-7-5-2/h4-15H2,1-3H3.
What are the key properties of N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine?
N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine has a molecular weight of 356.94 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-6-decoxy-N-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 122498480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).