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

C25H38N2O4 — CID 44537247

IUPAC1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Cc2ccc(OCC(O)CNC(C)C)cc2)cc1
InChIInChI=1S/C25H38N2O4/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
InChIKeyMNVJIHMQUQYNOM-UHFFFAOYSA-N
MW430.59 g/mol
LogP2.75
Rot. Bonds14

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

1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 44537247) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 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.

Molecular Properties

Compound Name1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID44537247
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Name1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Cc2ccc(OCC(O)CNC(C)C)cc2)cc1
InChIInChI=1S/C25H38N2O4/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
InChIKeyMNVJIHMQUQYNOM-UHFFFAOYSA-N
XLogP2.75
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15001242
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656

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?
The IUPAC name of 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 44537247) is 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
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?
The canonical SMILES for 1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(Cc2ccc(OCC(O)CNC(C)C)cc2)cc1.
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?
The InChIKey is MNVJIHMQUQYNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4/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.
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?
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 430.59 g/mol, XLogP of 2.75, 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 is sourced from PubChem (CID 44537247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).