(1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol

C20H26F2N2O — CID 124683676

IUPAC(1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol
SMILESCCN(CC)c1ccc(CN[C@H](C)[C@@H](O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H26F2N2O/c1-4-24(5-2)17-9-6-15(7-10-17)13-23-14(3)20(25)16-8-11-18(21)19(22)12-16/h6-12,14,20,23,25H,4-5,13H2,1-3H3/t14-,20-/m1/s1
InChIKeyOXHLUDLXGDOQJA-JLTOFOAXSA-N
MW348.44 g/mol
LogP4.02
Rot. Bonds8

About (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol

(1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol (PubChem CID 124683676) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol
PubChem CID124683676
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol
SMILESCCN(CC)c1ccc(CN[C@H](C)[C@@H](O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H26F2N2O/c1-4-24(5-2)17-9-6-15(7-10-17)13-23-14(3)20(25)16-8-11-18(21)19(22)12-16/h6-12,14,20,23,25H,4-5,13H2,1-3H3/t14-,20-/m1/s1
InChIKeyOXHLUDLXGDOQJA-JLTOFOAXSA-N
XLogP4.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-2-(propylamino)propan-1-ol
CID 82316258
2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile
CID 111753663
1-(3,4-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]propan-1-ol
CID 109482192
4-[2-[(4-fluorophenyl)methylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184271
1-(4-fluorophenyl)-2-[(4-methylphenyl)methylamino]propan-1-ol
CID 82313108
4-[[[(2R)-butan-2-yl]amino]methyl]-N,N-diethylaniline
CID 40649734
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 111751026
1-(3,4-difluorophenyl)-2-(ethylamino)-3-methylbutan-1-ol
CID 82316344
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methylamino]propan-1-ol
CID 82312509
3-[[4-(diethylamino)phenyl]methylamino]butan-1-ol
CID 78997739
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol
CID 111753643

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol?
The IUPAC name of (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol (CID 124683676) is (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol.
What is the SMILES notation for (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol?
The canonical SMILES for (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol is CCN(CC)c1ccc(CN[C@H](C)[C@@H](O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol?
The InChIKey is OXHLUDLXGDOQJA-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H26F2N2O/c1-4-24(5-2)17-9-6-15(7-10-17)13-23-14(3)20(25)16-8-11-18(21)19(22)12-16/h6-12,14,20,23,25H,4-5,13H2,1-3H3/t14-,20-/m1/s1.
What are the key properties of (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol?
(1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol has a molecular weight of 348.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol is sourced from PubChem (CID 124683676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).