1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol

C20H33NO3 — CID 43865760

IUPAC1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
SMILESCC(C)c1ccc(OCCOCC(O)CN2CCCCCC2)cc1
InChIInChI=1S/C20H33NO3/c1-17(2)18-7-9-20(10-8-18)24-14-13-23-16-19(22)15-21-11-5-3-4-6-12-21/h7-10,17,19,22H,3-6,11-16H2,1-2H3
InChIKeyBLJSRFQUGSVSHV-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.44
Rot. Bonds9

About 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol

1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol (PubChem CID 43865760) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
PubChem CID43865760
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
SMILESCC(C)c1ccc(OCCOCC(O)CN2CCCCCC2)cc1
InChIInChI=1S/C20H33NO3/c1-17(2)18-7-9-20(10-8-18)24-14-13-23-16-19(22)15-21-11-5-3-4-6-12-21/h7-10,17,19,22H,3-6,11-16H2,1-2H3
InChIKeyBLJSRFQUGSVSHV-UHFFFAOYSA-N
XLogP3.44
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 51975381
1-[2-(4-chlorophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol
CID 3709634
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 12005912
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 100802798
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 12006100
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol (CID 43865760) is 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol is CC(C)c1ccc(OCCOCC(O)CN2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol?
The InChIKey is BLJSRFQUGSVSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-17(2)18-7-9-20(10-8-18)24-14-13-23-16-19(22)15-21-11-5-3-4-6-12-21/h7-10,17,19,22H,3-6,11-16H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol?
1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol has a molecular weight of 335.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 43865760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).