(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol

C24H33FN2O2 — CID 25384279

IUPAC(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCc1ccc(F)cc1CNCc1cccc(OC[C@H](O)CN2CCCCCC2)c1
InChIInChI=1S/C24H33FN2O2/c1-19-9-10-22(25)14-21(19)16-26-15-20-7-6-8-24(13-20)29-18-23(28)17-27-11-4-2-3-5-12-27/h6-10,13-14,23,26,28H,2-5,11-12,15-18H2,1H3/t23-/m1/s1
InChIKeyFPQLIEARAXURTK-HSZRJFAPSA-N
MW400.54 g/mol
LogP4.04
Rot. Bonds9

About (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 25384279) has the molecular formula C24H33FN2O2 and a molecular weight of 400.54 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID25384279
Molecular FormulaC24H33FN2O2
Molecular Weight400.54 g/mol
Exact Mass400.25
IUPAC Name(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCc1ccc(F)cc1CNCc1cccc(OC[C@H](O)CN2CCCCCC2)c1
InChIInChI=1S/C24H33FN2O2/c1-19-9-10-22(25)14-21(19)16-26-15-20-7-6-8-24(13-20)29-18-23(28)17-27-11-4-2-3-5-12-27/h6-10,13-14,23,26,28H,2-5,11-12,15-18H2,1H3/t23-/m1/s1
InChIKeyFPQLIEARAXURTK-HSZRJFAPSA-N
XLogP4.04
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
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
(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130
1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45246605
1-[3-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45172860
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
(2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 29001533
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol (CID 25384279) is (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol is Cc1ccc(F)cc1CNCc1cccc(OC[C@H](O)CN2CCCCCC2)c1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is FPQLIEARAXURTK-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H33FN2O2/c1-19-9-10-22(25)14-21(19)16-26-15-20-7-6-8-24(13-20)29-18-23(28)17-27-11-4-2-3-5-12-27/h6-10,13-14,23,26,28H,2-5,11-12,15-18H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 400.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 25384279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).