2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol

C14H21NO — CID 112553679

IUPAC2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol
SMILESCc1cccc(CN2CCC(C)(C)C2)c1O
InChIInChI=1S/C14H21NO/c1-11-5-4-6-12(13(11)16)9-15-8-7-14(2,3)10-15/h4-6,16H,7-10H2,1-3H3
InChIKeyJFOFUOUXPPYNKH-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.93
Rot. Bonds2

About 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol

2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol (PubChem CID 112553679) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol
PubChem CID112553679
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol
SMILESCc1cccc(CN2CCC(C)(C)C2)c1O
InChIInChI=1S/C14H21NO/c1-11-5-4-6-12(13(11)16)9-15-8-7-14(2,3)10-15/h4-6,16H,7-10H2,1-3H3
InChIKeyJFOFUOUXPPYNKH-UHFFFAOYSA-N
XLogP2.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.93
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 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol?
The IUPAC name of 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol (CID 112553679) is 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol?
The canonical SMILES for 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol is Cc1cccc(CN2CCC(C)(C)C2)c1O.
What is the InChIKey of 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol?
The InChIKey is JFOFUOUXPPYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11-5-4-6-12(13(11)16)9-15-8-7-14(2,3)10-15/h4-6,16H,7-10H2,1-3H3.
What are the key properties of 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol?
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol has a molecular weight of 219.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol is sourced from PubChem (CID 112553679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).