1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol

C28H36N2O4 — CID 19133404

IUPAC1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
SMILESCc1ccc(CNCC(O)COc2ccc(OCC(O)CNCc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H36N2O4/c1-21-3-7-23(8-4-21)15-29-17-25(31)19-33-27-11-13-28(14-12-27)34-20-26(32)18-30-16-24-9-5-22(2)6-10-24/h3-14,25-26,29-32H,15-20H2,1-2H3
InChIKeyGFUNTXLWEVETJK-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.36
Rot. Bonds14

About 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol

1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol (PubChem CID 19133404) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
PubChem CID19133404
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
SMILESCc1ccc(CNCC(O)COc2ccc(OCC(O)CNCc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H36N2O4/c1-21-3-7-23(8-4-21)15-29-17-25(31)19-33-27-11-13-28(14-12-27)34-20-26(32)18-30-16-24-9-5-22(2)6-10-24/h3-14,25-26,29-32H,15-20H2,1-2H3
InChIKeyGFUNTXLWEVETJK-UHFFFAOYSA-N
XLogP3.36
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol with MolForge

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Related Compounds

1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632284
1-(2-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632285
3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850377
1-(2-ethoxyethoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632375
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
1-(4-fluorophenoxy)-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729279
1-[(4-methylphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 60632327
2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]-N-methylacetamide
CID 60712036
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol (CID 19133404) is 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol is Cc1ccc(CNCC(O)COc2ccc(OCC(O)CNCc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol?
The InChIKey is GFUNTXLWEVETJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-21-3-7-23(8-4-21)15-29-17-25(31)19-33-27-11-13-28(14-12-27)34-20-26(32)18-30-16-24-9-5-22(2)6-10-24/h3-14,25-26,29-32H,15-20H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol?
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol has a molecular weight of 464.61 g/mol, XLogP of 3.36, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 19133404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).