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

C16H24ClN5 — CID 11255710

IUPAC1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine
SMILESCCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIInChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)
InChIKeyINPCCFXNOLNBBO-UHFFFAOYSA-N
MW321.86 g/mol
LogP3.48
Rot. Bonds7

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

1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine (PubChem CID 11255710) has the molecular formula C16H24ClN5 and a molecular weight of 321.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine
PubChem CID11255710
Molecular FormulaC16H24ClN5
Molecular Weight321.86 g/mol
Exact Mass321.17
IUPAC Name1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine
SMILESCCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIInChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)
InChIKeyINPCCFXNOLNBBO-UHFFFAOYSA-N
XLogP3.48
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine (CID 11255710) is 1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine is CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is INPCCFXNOLNBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21).
What are the key properties of 1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine?
1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 321.86 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-heptyl-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 11255710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).