1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine

C18H20ClN5O — CID 11428294

IUPAC1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESCCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)
InChIKeyKNQLUUYDCOXNAX-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.28
Rot. Bonds5

About 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine

1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine (PubChem CID 11428294) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
PubChem CID11428294
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESCCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)
InChIKeyKNQLUUYDCOXNAX-UHFFFAOYSA-N
XLogP3.28
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine (CID 11428294) is 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine is CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is KNQLUUYDCOXNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23).
What are the key properties of 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 357.85 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(4-propoxyphenyl)-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 11428294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).