2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol

C25H26Cl3NO — CID 86718751

IUPAC2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol
SMILESCC(C)(C)NCc1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C25H26Cl3NO/c1-25(2,3)29-15-19-12-17(5-4-16-6-9-20(26)10-7-16)13-21(24(19)30)18-8-11-22(27)23(28)14-18/h6-14,29-30H,4-5,15H2,1-3H3
InChIKeyFMBAVYXNFOKXIN-UHFFFAOYSA-N
MW462.85 g/mol
LogP7.69
Rot. Bonds6

About 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol

2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol (PubChem CID 86718751) has the molecular formula C25H26Cl3NO and a molecular weight of 462.85 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol
PubChem CID86718751
Molecular FormulaC25H26Cl3NO
Molecular Weight462.85 g/mol
Exact Mass461.11
IUPAC Name2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol
SMILESCC(C)(C)NCc1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C25H26Cl3NO/c1-25(2,3)29-15-19-12-17(5-4-16-6-9-20(26)10-7-16)13-21(24(19)30)18-8-11-22(27)23(28)14-18/h6-14,29-30H,4-5,15H2,1-3H3
InChIKeyFMBAVYXNFOKXIN-UHFFFAOYSA-N
XLogP7.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol (CID 86718751) is 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol is CC(C)(C)NCc1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol?
The InChIKey is FMBAVYXNFOKXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3NO/c1-25(2,3)29-15-19-12-17(5-4-16-6-9-20(26)10-7-16)13-21(24(19)30)18-8-11-22(27)23(28)14-18/h6-14,29-30H,4-5,15H2,1-3H3.
What are the key properties of 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol?
2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol has a molecular weight of 462.85 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol is sourced from PubChem (CID 86718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).