2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol

C14H20ClNO — CID 117387935

IUPAC2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol
SMILESCC(C)(C)c1cc(Cl)cc(C2CCCN2)c1O
InChIInChI=1S/C14H20ClNO/c1-14(2,3)11-8-9(15)7-10(13(11)17)12-5-4-6-16-12/h7-8,12,16-17H,4-6H2,1-3H3
InChIKeyDULPXFCZGGPHJV-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.77
Rot. Bonds1

About 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol

2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol (PubChem CID 117387935) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol
PubChem CID117387935
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol
SMILESCC(C)(C)c1cc(Cl)cc(C2CCCN2)c1O
InChIInChI=1S/C14H20ClNO/c1-14(2,3)11-8-9(15)7-10(13(11)17)12-5-4-6-16-12/h7-8,12,16-17H,4-6H2,1-3H3
InChIKeyDULPXFCZGGPHJV-UHFFFAOYSA-N
XLogP3.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.77
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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Related Compounds

4-tert-butyl-2-methoxy-6-pyrrolidin-2-ylphenol
CID 117377260
2-(2-tert-butyl-5-ethylphenyl)pyrrolidine
CID 146753691
4-bromo-2-methyl-6-pyrrolidin-2-ylphenol
CID 117393322
2,4-dichloro-6-[(2S)-pyrrolidin-2-yl]aniline
CID 66519219
2-(5-chloro-2,3-difluorophenyl)pyrrolidine
CID 84785733
2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride
CID 171196609
3,5-dichloro-2-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196064
2-tert-butyl-4-chloro-6-(piperidin-4-ylmethyl)phenol
CID 117452826
2,6-dichloro-4-[(2S)-pyrrolidin-2-yl]phenol
CID 130664608
4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
CID 171196611
2-(4-chloro-2-methylphenyl)pyrrolidine
CID 55268605
3-chloro-4-pyrrolidin-2-ylphenol
CID 55271327

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol?
The IUPAC name of 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol (CID 117387935) is 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol?
The canonical SMILES for 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol is CC(C)(C)c1cc(Cl)cc(C2CCCN2)c1O.
What is the InChIKey of 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol?
The InChIKey is DULPXFCZGGPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-14(2,3)11-8-9(15)7-10(13(11)17)12-5-4-6-16-12/h7-8,12,16-17H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol?
2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol has a molecular weight of 253.77 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol is sourced from PubChem (CID 117387935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).