2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol

C18H21F2NO2 — CID 99811943

IUPAC2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CNC[C@@](C)(O)c2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H21F2NO2/c1-11-6-13(17(22)7-12(11)2)9-21-10-18(3,23)15-5-4-14(19)8-16(15)20/h4-8,21-23H,9-10H2,1-3H3/t18-/m1/s1
InChIKeyKUGGPNNVZPTDTO-GOSISDBHSA-N
MW321.37 g/mol
LogP3.28
Rot. Bonds5

About 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol

2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol (PubChem CID 99811943) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol
PubChem CID99811943
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CNC[C@@](C)(O)c2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H21F2NO2/c1-11-6-13(17(22)7-12(11)2)9-21-10-18(3,23)15-5-4-14(19)8-16(15)20/h4-8,21-23H,9-10H2,1-3H3/t18-/m1/s1
InChIKeyKUGGPNNVZPTDTO-GOSISDBHSA-N
XLogP3.28
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol
CID 99811942
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylamino]propan-2-ol
CID 111334411
2-(2,4-difluorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methylamino]propan-2-ol
CID 111334400
2-(2,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]propan-2-ol
CID 111334415
2-(2,4-difluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 111466873
2-(2,4-difluorophenyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 111334389
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methylpropanamide
CID 111335414
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-hydroxy-4-methylbenzamide
CID 110014829
1-[(2,4-difluorophenyl)methylamino]-2-phenylpropan-2-ol
CID 62374509
5-[[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]thiophene-3-carboxylic acid
CID 167895497
2-(2,4-difluorophenyl)propane-1,2-diol
CID 22107607
1-(cyclopropylamino)-2-(2,4-difluorophenyl)propan-2-ol
CID 62772825

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol (CID 99811943) is 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol is Cc1cc(O)c(CNC[C@@](C)(O)c2ccc(F)cc2F)cc1C.
What is the InChIKey of 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol?
The InChIKey is KUGGPNNVZPTDTO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21F2NO2/c1-11-6-13(17(22)7-12(11)2)9-21-10-18(3,23)15-5-4-14(19)8-16(15)20/h4-8,21-23H,9-10H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol?
2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol has a molecular weight of 321.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]-4,5-dimethylphenol is sourced from PubChem (CID 99811943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).