1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol

C23H39NO2 — CID 18807362

IUPAC1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(O)CN2CCCCCC2)cc1
InChIInChI=1S/C23H39NO2/c1-22(2,3)18-23(4,5)19-10-12-21(13-11-19)26-17-20(25)16-24-14-8-6-7-9-15-24/h10-13,20,25H,6-9,14-18H2,1-5H3
InChIKeyIXECAHNDUGDFEG-UHFFFAOYSA-N
MW361.57 g/mol
LogP5.02
Rot. Bonds7

About 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol

1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol (PubChem CID 18807362) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
PubChem CID18807362
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(O)CN2CCCCCC2)cc1
InChIInChI=1S/C23H39NO2/c1-22(2,3)18-23(4,5)19-10-12-21(13-11-19)26-17-20(25)16-24-14-8-6-7-9-15-24/h10-13,20,25H,6-9,14-18H2,1-5H3
InChIKeyIXECAHNDUGDFEG-UHFFFAOYSA-N
XLogP5.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-(2,2,6,6-tetramethylpiperidin-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807376
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 91670379
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
1-piperidin-1-yl-3-(4-propylphenoxy)propan-2-ol chloride
CID 21237668

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol (CID 18807362) is 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol is CC(C)(C)CC(C)(C)c1ccc(OCC(O)CN2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The InChIKey is IXECAHNDUGDFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2/c1-22(2,3)18-23(4,5)19-10-12-21(13-11-19)26-17-20(25)16-24-14-8-6-7-9-15-24/h10-13,20,25H,6-9,14-18H2,1-5H3.
What are the key properties of 1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol has a molecular weight of 361.57 g/mol, XLogP of 5.02, 7 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-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 18807362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).