4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride

C16H26ClNO3S — CID 70481406

IUPAC4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H25NO3S.ClH/c1-16(2,3)13-9-12(11-17-7-5-6-8-17)15(18)14(10-13)21(4,19)20;/h9-10,18H,5-8,11H2,1-4H3;1H
InChIKeyCQCNWEQZHPMOGM-UHFFFAOYSA-N
MW347.91 g/mol
LogP3.11
Rot. Bonds3

About 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride

4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride (PubChem CID 70481406) has the molecular formula C16H26ClNO3S and a molecular weight of 347.91 g/mol. Its IUPAC name is 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
PubChem CID70481406
Molecular FormulaC16H26ClNO3S
Molecular Weight347.91 g/mol
Exact Mass347.13
IUPAC Name4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H25NO3S.ClH/c1-16(2,3)13-9-12(11-17-7-5-6-8-17)15(18)14(10-13)21(4,19)20;/h9-10,18H,5-8,11H2,1-4H3;1H
InChIKeyCQCNWEQZHPMOGM-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.91
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 70481407
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 149343885
5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
CID 27073706
4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol
CID 550773
4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride
CID 90123075
3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 101423971
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697
1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 71942791
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol
CID 15687088
ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride?
The IUPAC name of 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride (CID 70481406) is 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride is CC(C)(C)c1cc(CN2CCCC2)c(O)c(S(C)(=O)=O)c1.Cl.
What is the InChIKey of 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride?
The InChIKey is CQCNWEQZHPMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S.ClH/c1-16(2,3)13-9-12(11-17-7-5-6-8-17)15(18)14(10-13)21(4,19)20;/h9-10,18H,5-8,11H2,1-4H3;1H.
What are the key properties of 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride?
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride has a molecular weight of 347.91 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride is sourced from PubChem (CID 70481406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).