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

C17H21FN2O — CID 95210782

IUPAC4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol
SMILESCc1cccnc1C[C@H](C)N(C)Cc1cc(F)ccc1O
InChIInChI=1S/C17H21FN2O/c1-12-5-4-8-19-16(12)9-13(2)20(3)11-14-10-15(18)6-7-17(14)21/h4-8,10,13,21H,9,11H2,1-3H3/t13-/m0/s1
InChIKeyVLKSDOMSYKJFRR-ZDUSSCGKSA-N
MW288.37 g/mol
LogP3.30
Rot. Bonds5

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

4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol (PubChem CID 95210782) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol
PubChem CID95210782
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol
SMILESCc1cccnc1C[C@H](C)N(C)Cc1cc(F)ccc1O
InChIInChI=1S/C17H21FN2O/c1-12-5-4-8-19-16(12)9-13(2)20(3)11-14-10-15(18)6-7-17(14)21/h4-8,10,13,21H,9,11H2,1-3H3/t13-/m0/s1
InChIKeyVLKSDOMSYKJFRR-ZDUSSCGKSA-N
XLogP3.30
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
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 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol (CID 95210782) is 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol is Cc1cccnc1C[C@H](C)N(C)Cc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol?
The InChIKey is VLKSDOMSYKJFRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-12-5-4-8-19-16(12)9-13(2)20(3)11-14-10-15(18)6-7-17(14)21/h4-8,10,13,21H,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol?
4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol has a molecular weight of 288.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]phenol is sourced from PubChem (CID 95210782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).