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

C26H40N2O5 — CID 175022615

IUPAC1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(C(OCc2ccccc2)OCC(O)CNC(C)C)cc1
InChIInChI=1S/C26H40N2O5/c1-19(2)27-14-23(29)17-31-25-12-10-22(11-13-25)26(32-16-21-8-6-5-7-9-21)33-18-24(30)15-28-20(3)4/h5-13,19-20,23-24,26-30H,14-18H2,1-4H3
InChIKeyRRMHTTKSPZZIJZ-UHFFFAOYSA-N
MW460.62 g/mol
LogP3.02
Rot. Bonds16

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

1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 175022615) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID175022615
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Name1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(C(OCc2ccccc2)OCC(O)CNC(C)C)cc1
InChIInChI=1S/C26H40N2O5/c1-19(2)27-14-23(29)17-31-25-12-10-22(11-13-25)26(32-16-21-8-6-5-7-9-21)33-18-24(30)15-28-20(3)4/h5-13,19-20,23-24,26-30H,14-18H2,1-4H3
InChIKeyRRMHTTKSPZZIJZ-UHFFFAOYSA-N
XLogP3.02
TPSA92.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-phenylmethoxybenzamide
CID 13388920
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
(2R)-1-[4-[(1R)-1-hydroxy-2-methoxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12760476
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 175022615) is 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(C(OCc2ccccc2)OCC(O)CNC(C)C)cc1.
What is the InChIKey of 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is RRMHTTKSPZZIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-19(2)27-14-23(29)17-31-25-12-10-22(11-13-25)26(32-16-21-8-6-5-7-9-21)33-18-24(30)15-28-20(3)4/h5-13,19-20,23-24,26-30H,14-18H2,1-4H3.
What are the key properties of 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 460.62 g/mol, XLogP of 3.02, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 175022615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).