(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol

C23H31ClN2O2 — CID 25458832

IUPAC(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESO[C@H](COc1cccc(CNCc2cccc(Cl)c2)c1)CN1CCCCCC1
InChIInChI=1S/C23H31ClN2O2/c24-21-9-5-7-19(13-21)15-25-16-20-8-6-10-23(14-20)28-18-22(27)17-26-11-3-1-2-4-12-26/h5-10,13-14,22,25,27H,1-4,11-12,15-18H2/t22-/m0/s1
InChIKeyGPUSANHPLAYCOC-QFIPXVFZSA-N
MW402.97 g/mol
LogP4.25
Rot. Bonds9

About (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol

(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 25458832) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID25458832
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESO[C@H](COc1cccc(CNCc2cccc(Cl)c2)c1)CN1CCCCCC1
InChIInChI=1S/C23H31ClN2O2/c24-21-9-5-7-19(13-21)15-25-16-20-8-6-10-23(14-20)28-18-22(27)17-26-11-3-1-2-4-12-26/h5-10,13-14,22,25,27H,1-4,11-12,15-18H2/t22-/m0/s1
InChIKeyGPUSANHPLAYCOC-QFIPXVFZSA-N
XLogP4.25
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25384279
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45205742
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
CID 172656826
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol (CID 25458832) is (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol is O[C@H](COc1cccc(CNCc2cccc(Cl)c2)c1)CN1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is GPUSANHPLAYCOC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c24-21-9-5-7-19(13-21)15-25-16-20-8-6-10-23(14-20)28-18-22(27)17-26-11-3-1-2-4-12-26/h5-10,13-14,22,25,27H,1-4,11-12,15-18H2/t22-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 402.97 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 25458832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).