1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C24H33FN2O3 — CID 45245507

IUPAC1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CNCc2cccc(F)c2)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C24H33FN2O3/c1-29-24-14-20(16-26-15-19-7-6-8-21(25)13-19)9-10-23(24)30-18-22(28)17-27-11-4-2-3-5-12-27/h6-10,13-14,22,26,28H,2-5,11-12,15-18H2,1H3
InChIKeyJJJBDWRRDLIKSF-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.74
Rot. Bonds10

About 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45245507) has the molecular formula C24H33FN2O3 and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45245507
Molecular FormulaC24H33FN2O3
Molecular Weight416.54 g/mol
Exact Mass416.25
IUPAC Name1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CNCc2cccc(F)c2)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C24H33FN2O3/c1-29-24-14-20(16-26-15-19-7-6-8-21(25)13-19)9-10-23(24)30-18-22(28)17-27-11-4-2-3-5-12-27/h6-10,13-14,22,26,28H,2-5,11-12,15-18H2,1H3
InChIKeyJJJBDWRRDLIKSF-UHFFFAOYSA-N
XLogP3.74
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol with MolForge

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Related Compounds

1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45222649
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 29210535

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45245507) is 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is COc1cc(CNCc2cccc(F)c2)ccc1OCC(O)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is JJJBDWRRDLIKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O3/c1-29-24-14-20(16-26-15-19-7-6-8-21(25)13-19)9-10-23(24)30-18-22(28)17-27-11-4-2-3-5-12-27/h6-10,13-14,22,26,28H,2-5,11-12,15-18H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 416.54 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45245507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).