1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C20H32N2O2 — CID 172660340

IUPAC1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESOC(COc1ccc(CN2CCCCCC2)cc1)CN1CCCC1
InChIInChI=1S/C20H32N2O2/c23-19(16-22-13-5-6-14-22)17-24-20-9-7-18(8-10-20)15-21-11-3-1-2-4-12-21/h7-10,19,23H,1-6,11-17H2
InChIKeyKITNDGSGHMNZLR-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.90
Rot. Bonds7

About 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 172660340) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID172660340
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESOC(COc1ccc(CN2CCCCCC2)cc1)CN1CCCC1
InChIInChI=1S/C20H32N2O2/c23-19(16-22-13-5-6-14-22)17-24-20-9-7-18(8-10-20)15-21-11-3-1-2-4-12-21/h7-10,19,23H,1-6,11-17H2
InChIKeyKITNDGSGHMNZLR-UHFFFAOYSA-N
XLogP2.90
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-piperidin-1-yl-3-(4-propylphenoxy)propan-2-ol chloride
CID 21237668
1-piperidin-1-yl-3-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45183300
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 172660340) is 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is OC(COc1ccc(CN2CCCCCC2)cc1)CN1CCCC1.
What is the InChIKey of 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is KITNDGSGHMNZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c23-19(16-22-13-5-6-14-22)17-24-20-9-7-18(8-10-20)15-21-11-3-1-2-4-12-21/h7-10,19,23H,1-6,11-17H2.
What are the key properties of 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 332.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 172660340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).