(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol

C25H29FN2O2 — CID 26323939

IUPAC(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCc2ccc(F)cc2)cc1
InChIInChI=1S/C25H29FN2O2/c1-28(17-22-5-3-2-4-6-22)18-24(29)19-30-25-13-9-21(10-14-25)16-27-15-20-7-11-23(26)12-8-20/h2-14,24,27,29H,15-19H2,1H3/t24-/m1/s1
InChIKeyZNKLOUSJVHPISO-XMMPIXPASA-N
MW408.52 g/mol
LogP3.99
Rot. Bonds11

About (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol

(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 26323939) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID26323939
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCc2ccc(F)cc2)cc1
InChIInChI=1S/C25H29FN2O2/c1-28(17-22-5-3-2-4-6-22)18-24(29)19-30-25-13-9-21(10-14-25)16-27-15-20-7-11-23(26)12-8-20/h2-14,24,27,29H,15-19H2,1H3/t24-/m1/s1
InChIKeyZNKLOUSJVHPISO-XMMPIXPASA-N
XLogP3.99
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42384487
1-[(4-fluorophenyl)methyl-methylamino]-3-(4-phenyldiazenylphenoxy)propan-2-ol
CID 175691841
(2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 42474878
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
CID 42396084
1-[benzyl(methyl)amino]-3-[4-[(2-pyrazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45241369
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
1-[benzyl(ethyl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 3395727
1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45249777
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol (CID 26323939) is (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol is CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCc2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is ZNKLOUSJVHPISO-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-28(17-22-5-3-2-4-6-22)18-24(29)19-30-25-13-9-21(10-14-25)16-27-15-20-7-11-23(26)12-8-20/h2-14,24,27,29H,15-19H2,1H3/t24-/m1/s1.
What are the key properties of (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 408.52 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 26323939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).