2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol

C22H38Cl2N4O — CID 20536281

IUPAC2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol
SMILESCC(C)(CNN1CN(Cl)CN(Cl)C1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H38Cl2N4O/c1-20(2,3)17-9-16(10-18(19(17)29)21(4,5)6)11-22(7,8)12-25-28-14-26(23)13-27(24)15-28/h9-10,25,29H,11-15H2,1-8H3
InChIKeyICEGNWDFWDRRTC-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.16
Rot. Bonds5

About 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol

2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol (PubChem CID 20536281) has the molecular formula C22H38Cl2N4O and a molecular weight of 445.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol
PubChem CID20536281
Molecular FormulaC22H38Cl2N4O
Molecular Weight445.48 g/mol
Exact Mass444.24
IUPAC Name2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol
SMILESCC(C)(CNN1CN(Cl)CN(Cl)C1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H38Cl2N4O/c1-20(2,3)17-9-16(10-18(19(17)29)21(4,5)6)11-22(7,8)12-25-28-14-26(23)13-27(24)15-28/h9-10,25,29H,11-15H2,1-8H3
InChIKeyICEGNWDFWDRRTC-UHFFFAOYSA-N
XLogP5.16
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-amino-2,2-dimethylbutyl)-2,6-ditert-butylphenol
CID 170887995
4-(3-amino-2,2-dimethylpropyl)-2,6-ditert-butylphenol
CID 20536288
4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol
CID 174550214
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate
CID 88750003
3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
CID 90659435
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol
CID 141047471
1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione
CID 57195252
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol
CID 21434885
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol (CID 20536281) is 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol is CC(C)(CNN1CN(Cl)CN(Cl)C1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol?
The InChIKey is ICEGNWDFWDRRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38Cl2N4O/c1-20(2,3)17-9-16(10-18(19(17)29)21(4,5)6)11-22(7,8)12-25-28-14-26(23)13-27(24)15-28/h9-10,25,29H,11-15H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol?
2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol has a molecular weight of 445.48 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-[(3,5-dichloro-1,3,5-triazinan-1-yl)amino]-2,2-dimethylpropyl]phenol is sourced from PubChem (CID 20536281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).