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

C21H39ClN4O — CID 137497520

IUPAC4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(OCC)n1
InChIInChI=1S/C21H39ClN4O/c1-4-7-9-11-13-15-17-26(18-16-14-12-10-8-5-2)20-23-19(22)24-21(25-20)27-6-3/h4-18H2,1-3H3
InChIKeyFMSSXIDZJRANCN-UHFFFAOYSA-N
MW399.02 g/mol
LogP6.45
Rot. Bonds17

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

4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine (PubChem CID 137497520) has the molecular formula C21H39ClN4O and a molecular weight of 399.02 g/mol. Its IUPAC name is 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine
PubChem CID137497520
Molecular FormulaC21H39ClN4O
Molecular Weight399.02 g/mol
Exact Mass398.28
IUPAC Name4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(OCC)n1
InChIInChI=1S/C21H39ClN4O/c1-4-7-9-11-13-15-17-26(18-16-14-12-10-8-5-2)20-23-19(22)24-21(25-20)27-6-3/h4-18H2,1-3H3
InChIKeyFMSSXIDZJRANCN-UHFFFAOYSA-N
XLogP6.45
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.02
LogP ≤ 56.45
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-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-4-ethoxy-6-(2-methylpiperidin-1-yl)-1,3,5-triazine
CID 5150976
4-chloro-N,N-dicyclohexyl-6-ethoxy-1,3,5-triazin-2-amine
CID 831338
1,5-Triazin-2-aminium, 4,6-dichloro-N-hexadecyl-N,N-dimethyl-, chloride
CID 21144311
2-Chloro-4-ethoxy-6-(piperidin-1-yl)-1,3,5-triazine
CID 706525
[4-Ethoxy-6-(propylamino)(1,3,5-triazin-2-yl)]octylamine
CID 3124822
1,5-Triazin-2-aminium, 4,6-dichloro-N,N-dimethyl-N-octadecyl-, chloride
CID 21144312
1,3,5-Triazine-2,4-diamine, 6-chloro-N,N-diethyl-N',N'-dihexyl-
CID 558310
1,3,5-Triazine-2,4-diamine, 6-chloro-N,N-dihexyl-N',N'-dipropyl-
CID 620755
6-chloro-N,N'-dimethyl-N,N'-dioctadecyl-1,3,5-triazine-2,4-diamine
CID 3681496
4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine
CID 3103368
6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine
CID 3849060
4,6-dichloro-N,N-dioctyl-1,3,5-triazin-2-amine
CID 14345021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine (CID 137497520) is 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine is CCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(OCC)n1.
What is the InChIKey of 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine?
The InChIKey is FMSSXIDZJRANCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39ClN4O/c1-4-7-9-11-13-15-17-26(18-16-14-12-10-8-5-2)20-23-19(22)24-21(25-20)27-6-3/h4-18H2,1-3H3.
What are the key properties of 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine?
4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine has a molecular weight of 399.02 g/mol, XLogP of 6.45, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethoxy-N,N-dioctyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 137497520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).