4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol

C16H18FN3O — CID 103947898

IUPAC4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
SMILESOc1ccc(F)cc1CNc1cccnc1N1CCCC1
InChIInChI=1S/C16H18FN3O/c17-13-5-6-15(21)12(10-13)11-19-14-4-3-7-18-16(14)20-8-1-2-9-20/h3-7,10,19,21H,1-2,8-9,11H2
InChIKeyMQLYGRXXKUOFFJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.14
Rot. Bonds4

About 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol

4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol (PubChem CID 103947898) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
PubChem CID103947898
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
SMILESOc1ccc(F)cc1CNc1cccnc1N1CCCC1
InChIInChI=1S/C16H18FN3O/c17-13-5-6-15(21)12(10-13)11-19-14-4-3-7-18-16(14)20-8-1-2-9-20/h3-7,10,19,21H,1-2,8-9,11H2
InChIKeyMQLYGRXXKUOFFJ-UHFFFAOYSA-N
XLogP3.14
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol (CID 103947898) is 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol is Oc1ccc(F)cc1CNc1cccnc1N1CCCC1.
What is the InChIKey of 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The InChIKey is MQLYGRXXKUOFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-13-5-6-15(21)12(10-13)11-19-14-4-3-7-18-16(14)20-8-1-2-9-20/h3-7,10,19,21H,1-2,8-9,11H2.
What are the key properties of 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol has a molecular weight of 287.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 103947898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).