(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol

C28H36N2O4 — CID 1362683

IUPAC(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)c(C)c3)cc2)cc1C
InChIInChI=1S/C28H36N2O4/c1-19-5-7-23(13-21(19)3)29-15-25(31)17-33-27-9-11-28(12-10-27)34-18-26(32)16-30-24-8-6-20(2)22(4)14-24/h5-14,25-26,29-32H,15-18H2,1-4H3/t25-,26-/m1/s1
InChIKeyYBIDMRBLEMROFS-CLJLJLNGSA-N
MW464.61 g/mol
LogP4.62
Rot. Bonds12

About (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol

(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 1362683) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
PubChem CID1362683
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)c(C)c3)cc2)cc1C
InChIInChI=1S/C28H36N2O4/c1-19-5-7-23(13-21(19)3)29-15-25(31)17-33-27-9-11-28(12-10-27)34-18-26(32)16-30-24-8-6-20(2)22(4)14-24/h5-14,25-26,29-32H,15-18H2,1-4H3/t25-,26-/m1/s1
InChIKeyYBIDMRBLEMROFS-CLJLJLNGSA-N
XLogP4.62
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
1-(3,5-dimethylanilino)-3-(4-methylphenoxy)propan-2-ol
CID 60720370
(2R)-1-(4-fluoroanilino)-3-[4-[(2R)-3-(4-fluoroanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1377310
1-(4-chlorophenoxy)-3-(3,4-dichloroanilino)propan-2-ol
CID 63488455
1-(4-fluorophenoxy)-3-(3-methylanilino)propan-2-ol
CID 60719889
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
CID 60721678
1-(4-amino-3-methylanilino)-3-methoxypropan-2-ol
CID 23104377
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
1-(3-bromoanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60719999
1-(4-bromophenoxy)-3-(3-fluoro-5-methylanilino)propan-2-ol
CID 79044447

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol (CID 1362683) is (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol is Cc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)c(C)c3)cc2)cc1C.
What is the InChIKey of (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The InChIKey is YBIDMRBLEMROFS-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-19-5-7-23(13-21(19)3)29-15-25(31)17-33-27-9-11-28(12-10-27)34-18-26(32)16-30-24-8-6-20(2)22(4)14-24/h5-14,25-26,29-32H,15-18H2,1-4H3/t25-,26-/m1/s1.
What are the key properties of (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol has a molecular weight of 464.61 g/mol, XLogP of 4.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 1362683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).