1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C25H39ClN2O4 — CID 44537246

IUPAC1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(C)NCC(O)COc1ccc(Cc2ccc(OCC(O)CNC(C)C)cc2)cc1.Cl
InChIInChI=1S/C25H38N2O4.ClH/c1-18(2)26-14-22(28)16-30-24-9-5-20(6-10-24)13-21-7-11-25(12-8-21)31-17-23(29)15-27-19(3)4;/h5-12,18-19,22-23,26-29H,13-17H2,1-4H3;1H
InChIKeyFYKCPFUVNGVJFM-UHFFFAOYSA-N
MW467.05 g/mol
LogP3.17
Rot. Bonds14

About 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 44537246) has the molecular formula C25H39ClN2O4 and a molecular weight of 467.05 g/mol. Its IUPAC name is 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID44537246
Molecular FormulaC25H39ClN2O4
Molecular Weight467.05 g/mol
Exact Mass466.26
IUPAC Name1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(C)NCC(O)COc1ccc(Cc2ccc(OCC(O)CNC(C)C)cc2)cc1.Cl
InChIInChI=1S/C25H38N2O4.ClH/c1-18(2)26-14-22(28)16-30-24-9-5-20(6-10-24)13-21-7-11-25(12-8-21)31-17-23(29)15-27-19(3)4;/h5-12,18-19,22-23,26-29H,13-17H2,1-4H3;1H
InChIKeyFYKCPFUVNGVJFM-UHFFFAOYSA-N
XLogP3.17
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.05
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 44537246) is 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is CC(C)NCC(O)COc1ccc(Cc2ccc(OCC(O)CNC(C)C)cc2)cc1.Cl.
What is the InChIKey of 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is FYKCPFUVNGVJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4.ClH/c1-18(2)26-14-22(28)16-30-24-9-5-20(6-10-24)13-21-7-11-25(12-8-21)31-17-23(29)15-27-19(3)4;/h5-12,18-19,22-23,26-29H,13-17H2,1-4H3;1H.
What are the key properties of 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 467.05 g/mol, XLogP of 3.17, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 44537246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).