1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C22H31ClFNO4 — CID 3086127

IUPAC1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C22H30FNO4.ClH/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18;/h3-10,17,20,24-25H,11-16H2,1-2H3;1H
InChIKeyDHRMVIWYFWYTCS-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.62
Rot. Bonds13

About 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 3086127) has the molecular formula C22H31ClFNO4 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID3086127
Molecular FormulaC22H31ClFNO4
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C22H30FNO4.ClH/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18;/h3-10,17,20,24-25H,11-16H2,1-2H3;1H
InChIKeyDHRMVIWYFWYTCS-UHFFFAOYSA-N
XLogP3.62
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide
CID 70388528
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 158038084
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 3086127) is 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1.Cl.
What is the InChIKey of 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is DHRMVIWYFWYTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO4.ClH/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18;/h3-10,17,20,24-25H,11-16H2,1-2H3;1H.
What are the key properties of 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 427.94 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 3086127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).