4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol

C21H25Cl2NO — CID 550773

IUPAC4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C21H25Cl2NO/c1-21(2,3)16-10-15(13-24-8-4-5-9-24)20(25)17(12-16)14-6-7-18(22)19(23)11-14/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3
InChIKeyXMOQNNRXNTYPCW-UHFFFAOYSA-N
MW378.34 g/mol
LogP6.26
Rot. Bonds3

About 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol

4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol (PubChem CID 550773) has the molecular formula C21H25Cl2NO and a molecular weight of 378.34 g/mol. Its IUPAC name is 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol
PubChem CID550773
Molecular FormulaC21H25Cl2NO
Molecular Weight378.34 g/mol
Exact Mass377.13
IUPAC Name4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C21H25Cl2NO/c1-21(2,3)16-10-15(13-24-8-4-5-9-24)20(25)17(12-16)14-6-7-18(22)19(23)11-14/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3
InChIKeyXMOQNNRXNTYPCW-UHFFFAOYSA-N
XLogP6.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 56.26
H-Bond Donors ≤ 51
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 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol (CID 550773) is 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol is CC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is XMOQNNRXNTYPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO/c1-21(2,3)16-10-15(13-24-8-4-5-9-24)20(25)17(12-16)14-6-7-18(22)19(23)11-14/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol?
4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 378.34 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 550773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).