3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

C18H28N6 — CID 112945509

IUPAC3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1cnnc(Nc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C18H28N6/c1-18(2,3)14-9-6-7-10-15(14)21-17-22-16(13-20-23-17)19-11-8-12-24(4)5/h6-7,9-10,13H,8,11-12H2,1-5H3,(H2,19,21,22,23)
InChIKeyIFNKDULLWNNRBT-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.28
Rot. Bonds7

About 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112945509) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
PubChem CID112945509
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1cnnc(Nc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C18H28N6/c1-18(2,3)14-9-6-7-10-15(14)21-17-22-16(13-20-23-17)19-11-8-12-24(4)5/h6-7,9-10,13H,8,11-12H2,1-5H3,(H2,19,21,22,23)
InChIKeyIFNKDULLWNNRBT-UHFFFAOYSA-N
XLogP3.28
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.28
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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Related Compounds

5-N-(2-tert-butylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945686
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
5-N-[3-(dimethylamino)propyl]-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945499
3-N-(2-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953431
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945570
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
5-N-[3-(dimethylamino)propyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945423
2-N-(2-tert-butylphenyl)-4-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112912858
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963223
5-N-[3-(dimethylamino)propyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945506
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (CID 112945509) is 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is CN(C)CCCNc1cnnc(Nc2ccccc2C(C)(C)C)n1.
What is the InChIKey of 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is IFNKDULLWNNRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-18(2,3)14-9-6-7-10-15(14)21-17-22-16(13-20-23-17)19-11-8-12-24(4)5/h6-7,9-10,13H,8,11-12H2,1-5H3,(H2,19,21,22,23).
What are the key properties of 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 328.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).