1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C25H35FN2O3 — CID 45223808

IUPAC1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1ccc(CNCc2cccc(F)c2)cc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C25H35FN2O3/c1-30-24-11-10-21(17-27-16-20-8-7-9-22(26)14-20)15-25(24)31-19-23(29)18-28-12-5-3-2-4-6-13-28/h7-11,14-15,23,27,29H,2-6,12-13,16-19H2,1H3
InChIKeyOXWNKXIGRPBBSD-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.13
Rot. Bonds10

About 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45223808) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45223808
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1ccc(CNCc2cccc(F)c2)cc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C25H35FN2O3/c1-30-24-11-10-21(17-27-16-20-8-7-9-22(26)14-20)15-25(24)31-19-23(29)18-28-12-5-3-2-4-6-13-28/h7-11,14-15,23,27,29H,2-6,12-13,16-19H2,1H3
InChIKeyOXWNKXIGRPBBSD-UHFFFAOYSA-N
XLogP4.13
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
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-(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-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45222649
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45223808) is 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is COc1ccc(CNCc2cccc(F)c2)cc1OCC(O)CN1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is OXWNKXIGRPBBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-30-24-11-10-21(17-27-16-20-8-7-9-22(26)14-20)15-25(24)31-19-23(29)18-28-12-5-3-2-4-6-13-28/h7-11,14-15,23,27,29H,2-6,12-13,16-19H2,1H3.
What are the key properties of 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 430.56 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45223808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).