2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol

C14H21FN2O — CID 117384430

IUPAC2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol
SMILESCN(C)Cc1cc(F)cc(C2(C)CCCN2)c1O
InChIInChI=1S/C14H21FN2O/c1-14(5-4-6-16-14)12-8-11(15)7-10(13(12)18)9-17(2)3/h7-8,16,18H,4-6,9H2,1-3H3
InChIKeyPDMLWXJTSQIMBT-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.19
Rot. Bonds3

About 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol

2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol (PubChem CID 117384430) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol
PubChem CID117384430
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol
SMILESCN(C)Cc1cc(F)cc(C2(C)CCCN2)c1O
InChIInChI=1S/C14H21FN2O/c1-14(5-4-6-16-14)12-8-11(15)7-10(13(12)18)9-17(2)3/h7-8,16,18H,4-6,9H2,1-3H3
InChIKeyPDMLWXJTSQIMBT-UHFFFAOYSA-N
XLogP2.19
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol?
The IUPAC name of 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol (CID 117384430) is 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol is CN(C)Cc1cc(F)cc(C2(C)CCCN2)c1O.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol?
The InChIKey is PDMLWXJTSQIMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-14(5-4-6-16-14)12-8-11(15)7-10(13(12)18)9-17(2)3/h7-8,16,18H,4-6,9H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol?
2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol has a molecular weight of 252.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-fluoro-6-(2-methylpyrrolidin-2-yl)phenol is sourced from PubChem (CID 117384430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).