1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine

C18H19Cl2N5O — CID 50939240

IUPAC1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2Cl)N(CCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C18H19Cl2N5O/c19-12-6-8-13(9-7-12)26-11-3-10-25-16(23-17(21)24-18(25)22)14-4-1-2-5-15(14)20/h1-2,4-9,16H,3,10-11H2,(H4,21,22,23,24)
InChIKeyKFOQJDORPVPQMI-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.41
Rot. Bonds6

About 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine

1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine (PubChem CID 50939240) has the molecular formula C18H19Cl2N5O and a molecular weight of 392.29 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine
PubChem CID50939240
Molecular FormulaC18H19Cl2N5O
Molecular Weight392.29 g/mol
Exact Mass391.10
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2Cl)N(CCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C18H19Cl2N5O/c19-12-6-8-13(9-7-12)26-11-3-10-25-16(23-17(21)24-18(25)22)14-4-1-2-5-15(14)20/h1-2,4-9,16H,3,10-11H2,(H4,21,22,23,24)
InChIKeyKFOQJDORPVPQMI-UHFFFAOYSA-N
XLogP3.41
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine (CID 50939240) is 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2ccccc2Cl)N(CCCOc2ccc(Cl)cc2)C(N)=N1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is KFOQJDORPVPQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O/c19-12-6-8-13(9-7-12)26-11-3-10-25-16(23-17(21)24-18(25)22)14-4-1-2-5-15(14)20/h1-2,4-9,16H,3,10-11H2,(H4,21,22,23,24).
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine?
1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 392.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-2-(2-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 50939240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).