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

C25H27Cl4NO — CID 86718750

IUPAC2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride
SMILESCC(C)(C)NCc1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(Cl)c(Cl)c2)c1O.Cl
InChIInChI=1S/C25H26Cl3NO.ClH/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;1H
InChIKeyWQSJLNSGZCACQC-UHFFFAOYSA-N
MW499.31 g/mol
LogP8.11
Rot. Bonds6

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

2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride (PubChem CID 86718750) has the molecular formula C25H27Cl4NO and a molecular weight of 499.31 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride
PubChem CID86718750
Molecular FormulaC25H27Cl4NO
Molecular Weight499.31 g/mol
Exact Mass497.08
IUPAC Name2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride
SMILESCC(C)(C)NCc1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(Cl)c(Cl)c2)c1O.Cl
InChIInChI=1S/C25H26Cl3NO.ClH/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;1H
InChIKeyWQSJLNSGZCACQC-UHFFFAOYSA-N
XLogP8.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 58.11
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;hydrochloride?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride (CID 86718750) is 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride is CC(C)(C)NCc1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(Cl)c(Cl)c2)c1O.Cl.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride?
The InChIKey is WQSJLNSGZCACQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3NO.ClH/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;1H.
What are the key properties of 2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride?
2-[(tert-butylamino)methyl]-4-[2-(4-chlorophenyl)ethyl]-6-(3,4-dichlorophenyl)phenol;hydrochloride has a molecular weight of 499.31 g/mol, XLogP of 8.11, 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;hydrochloride is sourced from PubChem (CID 86718750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).