3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol

C12H17NO — CID 96751347

IUPAC3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol
SMILESCc1ccc(C)c([C@@H]2CCCN2)c1O
InChIInChI=1S/C12H17NO/c1-8-5-6-9(2)12(14)11(8)10-4-3-7-13-10/h5-6,10,13-14H,3-4,7H2,1-2H3/t10-/m0/s1
InChIKeyJPPXMCLUKJIOAH-JTQLQIEISA-N
MW191.27 g/mol
LogP2.43
Rot. Bonds1

About 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol

3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol (PubChem CID 96751347) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol.

Molecular Properties

Compound Name3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol
PubChem CID96751347
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol
SMILESCc1ccc(C)c([C@@H]2CCCN2)c1O
InChIInChI=1S/C12H17NO/c1-8-5-6-9(2)12(14)11(8)10-4-3-7-13-10/h5-6,10,13-14H,3-4,7H2,1-2H3/t10-/m0/s1
InChIKeyJPPXMCLUKJIOAH-JTQLQIEISA-N
XLogP2.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.43
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

6-methyl-3-propan-2-yl-2-pyrrolidin-2-ylphenol
CID 84684983
2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid
CID 66519490
6-methyl-3-nitro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 131336256
3-chloro-4-methyl-2-pyrrolidin-2-ylphenol
CID 84782064
(2R)-2-(2,6-difluoro-3-methylphenyl)pyrrolidine
CID 66518496
(2R)-2-(2,6-dimethylphenyl)piperidine;hydrochloride
CID 171195444
2-(2,6-difluoro-3-methylphenyl)pyrrolidine;hydrochloride
CID 138040825
2,3,5-trimethyl-4-pyrrolidin-2-ylphenol
CID 117116773
6-chloro-3-fluoro-4-methyl-2-pyrrolidin-2-ylphenol
CID 84793255
(2R)-2-(2-chloro-6-fluoro-3-methylphenyl)pyrrolidine
CID 66518682
2-(2-bromo-6-fluoro-3-methylphenyl)pyrrolidine
CID 84709372
(2R)-2-(2,6-difluoro-3-methylphenyl)piperidine
CID 131271517

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol?
The IUPAC name of 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol (CID 96751347) is 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol.
What is the SMILES notation for 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol?
The canonical SMILES for 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol is Cc1ccc(C)c([C@@H]2CCCN2)c1O.
What is the InChIKey of 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol?
The InChIKey is JPPXMCLUKJIOAH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO/c1-8-5-6-9(2)12(14)11(8)10-4-3-7-13-10/h5-6,10,13-14H,3-4,7H2,1-2H3/t10-/m0/s1.
What are the key properties of 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol?
3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol has a molecular weight of 191.27 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol is sourced from PubChem (CID 96751347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).