1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol

C17H27NO2 — CID 4320215

IUPAC1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCCCCC2)c1
InChIInChI=1S/C17H27NO2/c1-14-7-8-15(2)17(11-14)20-13-16(19)12-18-9-5-3-4-6-10-18/h7-8,11,16,19H,3-6,9-10,12-13H2,1-2H3
InChIKeyFMLILCHWDHWRLC-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.92
Rot. Bonds5

About 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol

1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol (PubChem CID 4320215) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
PubChem CID4320215
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCCCCC2)c1
InChIInChI=1S/C17H27NO2/c1-14-7-8-15(2)17(11-14)20-13-16(19)12-18-9-5-3-4-6-10-18/h7-8,11,16,19H,3-6,9-10,12-13H2,1-2H3
InChIKeyFMLILCHWDHWRLC-UHFFFAOYSA-N
XLogP2.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
CID 110899794
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
1-[1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]pyrrolidin-2-one
CID 111102174
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol (CID 4320215) is 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OCC(O)CN2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol?
The InChIKey is FMLILCHWDHWRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-14-7-8-15(2)17(11-14)20-13-16(19)12-18-9-5-3-4-6-10-18/h7-8,11,16,19H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol?
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 4320215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).