N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C25H36Cl3N5 — CID 121312133

IUPACN-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCC(C)(CNc1nc(-c2ccc(C(C)(C)C)cc2)nc(C(Cl)(Cl)Cl)n1)CN1CCCCCC1
InChIInChI=1S/C25H36Cl3N5/c1-23(2,3)19-12-10-18(11-13-19)20-30-21(25(26,27)28)32-22(31-20)29-16-24(4,5)17-33-14-8-6-7-9-15-33/h10-13H,6-9,14-17H2,1-5H3,(H,29,30,31,32)
InChIKeyYLEIUZSDQXZRFS-UHFFFAOYSA-N
MW512.96 g/mol
LogP6.98
Rot. Bonds6

About N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 121312133) has the molecular formula C25H36Cl3N5 and a molecular weight of 512.96 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID121312133
Molecular FormulaC25H36Cl3N5
Molecular Weight512.96 g/mol
Exact Mass511.20
IUPAC NameN-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCC(C)(CNc1nc(-c2ccc(C(C)(C)C)cc2)nc(C(Cl)(Cl)Cl)n1)CN1CCCCCC1
InChIInChI=1S/C25H36Cl3N5/c1-23(2,3)19-12-10-18(11-13-19)20-30-21(25(26,27)28)32-22(31-20)29-16-24(4,5)17-33-14-8-6-7-9-15-33/h10-13H,6-9,14-17H2,1-5H3,(H,29,30,31,32)
InChIKeyYLEIUZSDQXZRFS-UHFFFAOYSA-N
XLogP6.98
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250336
N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250364
4-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250229
4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472537
N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine
CID 121312122
N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 134261357
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
CID 118250242
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250285
N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312178
4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312201
4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261352

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 121312133) is N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is CC(C)(CNc1nc(-c2ccc(C(C)(C)C)cc2)nc(C(Cl)(Cl)Cl)n1)CN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is YLEIUZSDQXZRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36Cl3N5/c1-23(2,3)19-12-10-18(11-13-19)20-30-21(25(26,27)28)32-22(31-20)29-16-24(4,5)17-33-14-8-6-7-9-15-33/h10-13H,6-9,14-17H2,1-5H3,(H,29,30,31,32).
What are the key properties of N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 512.96 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 121312133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).