(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol

C26H38N2O3 — CID 42303255

IUPAC(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCc2cccc(C)c2)ccc1OC[C@H](O)CN1CCCCCCC1
InChIInChI=1S/C26H38N2O3/c1-21-9-8-10-22(15-21)17-27-18-23-11-12-25(26(16-23)30-2)31-20-24(29)19-28-13-6-4-3-5-7-14-28/h8-12,15-16,24,27,29H,3-7,13-14,17-20H2,1-2H3/t24-/m1/s1
InChIKeyXQXGIDMRYGFOHX-XMMPIXPASA-N
MW426.60 g/mol
LogP4.30
Rot. Bonds10

About (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol

(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 42303255) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID42303255
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCc2cccc(C)c2)ccc1OC[C@H](O)CN1CCCCCCC1
InChIInChI=1S/C26H38N2O3/c1-21-9-8-10-22(15-21)17-27-18-23-11-12-25(26(16-23)30-2)31-20-24(29)19-28-13-6-4-3-5-7-14-28/h8-12,15-16,24,27,29H,3-7,13-14,17-20H2,1-2H3/t24-/m1/s1
InChIKeyXQXGIDMRYGFOHX-XMMPIXPASA-N
XLogP4.30
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 29210535
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 45227293
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45216893

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol (CID 42303255) is (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol is COc1cc(CNCc2cccc(C)c2)ccc1OC[C@H](O)CN1CCCCCCC1.
What is the InChIKey of (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is XQXGIDMRYGFOHX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H38N2O3/c1-21-9-8-10-22(15-21)17-27-18-23-11-12-25(26(16-23)30-2)31-20-24(29)19-28-13-6-4-3-5-7-14-28/h8-12,15-16,24,27,29H,3-7,13-14,17-20H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 426.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42303255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).